N-[(2Z)-2-amino-2-hydrazinylideneethyl]-4-[(R)-[4-(3-chloro-4-phenylmethoxyphenyl)-2-methyl-5-oxo-2H-imidazol-1-yl]-cyclopropylmethyl]benzamide

C30H31ClN6O3 — CID 89081735

IUPACN-[(2Z)-2-amino-2-hydrazinylideneethyl]-4-[(R)-[4-(3-chloro-4-phenylmethoxyphenyl)-2-methyl-5-oxo-2H-imidazol-1-yl]-cyclopropylmethyl]benzamide
SMILESCC1N=C(c2ccc(OCc3ccccc3)c(Cl)c2)C(=O)N1[C@@H](c1ccc(C(=O)NC/C(N)=N/N)cc1)C1CC1
InChIInChI=1S/C30H31ClN6O3/c1-18-35-27(23-13-14-25(24(31)15-23)40-17-19-5-3-2-4-6-19)30(39)37(18)28(20-7-8-20)21-9-11-22(12-10-21)29(38)34-16-26(32)36-33/h2-6,9-15,18,20,28H,7-8,16-17,33H2,1H3,(H2,32,36)(H,34,38)/t18?,28-/m1/s1
InChIKeyBOQATLVCSIZOLM-VZPMCMERSA-N
MW559.07 g/mol
LogP4.01
Rot. Bonds10

About N-[(2Z)-2-amino-2-hydrazinylideneethyl]-4-[(R)-[4-(3-chloro-4-phenylmethoxyphenyl)-2-methyl-5-oxo-2H-imidazol-1-yl]-cyclopropylmethyl]benzamide

N-[(2Z)-2-amino-2-hydrazinylideneethyl]-4-[(R)-[4-(3-chloro-4-phenylmethoxyphenyl)-2-methyl-5-oxo-2H-imidazol-1-yl]-cyclopropylmethyl]benzamide (PubChem CID 89081735) has the molecular formula C30H31ClN6O3 and a molecular weight of 559.07 g/mol. Its IUPAC name is N-[(2Z)-2-amino-2-hydrazinylideneethyl]-4-[(R)-[4-(3-chloro-4-phenylmethoxyphenyl)-2-methyl-5-oxo-2H-imidazol-1-yl]-cyclopropylmethyl]benzamide.

Molecular Properties

Compound NameN-[(2Z)-2-amino-2-hydrazinylideneethyl]-4-[(R)-[4-(3-chloro-4-phenylmethoxyphenyl)-2-methyl-5-oxo-2H-imidazol-1-yl]-cyclopropylmethyl]benzamide
PubChem CID89081735
Molecular FormulaC30H31ClN6O3
Molecular Weight559.07 g/mol
Exact Mass558.21
IUPAC NameN-[(2Z)-2-amino-2-hydrazinylideneethyl]-4-[(R)-[4-(3-chloro-4-phenylmethoxyphenyl)-2-methyl-5-oxo-2H-imidazol-1-yl]-cyclopropylmethyl]benzamide
SMILESCC1N=C(c2ccc(OCc3ccccc3)c(Cl)c2)C(=O)N1[C@@H](c1ccc(C(=O)NC/C(N)=N/N)cc1)C1CC1
InChIInChI=1S/C30H31ClN6O3/c1-18-35-27(23-13-14-25(24(31)15-23)40-17-19-5-3-2-4-6-19)30(39)37(18)28(20-7-8-20)21-9-11-22(12-10-21)29(38)34-16-26(32)36-33/h2-6,9-15,18,20,28H,7-8,16-17,33H2,1H3,(H2,32,36)(H,34,38)/t18?,28-/m1/s1
InChIKeyBOQATLVCSIZOLM-VZPMCMERSA-N
XLogP4.01
TPSA135.40 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500559.07
LogP ≤ 54.01
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

4-[(R)-[2-(3-chloro-4-phenylmethoxyphenyl)-3-oxo-8-propan-2-yl-1,4-diazaspiro[4.5]dec-1-en-4-yl]-cyclopropylmethyl]-N-(2,5-dihydro-1H-triazol-4-ylmethyl)benzamide;4-[(R)-cyclopropyl-[2-(3,5-dichloro-4-phenylmethoxyphenyl)-3-oxo-8-propan-2-yl-1,4-diazaspiro[4.5]dec-1-en-4-yl]methyl]-N-(2,5-dihydro-1H-triazol-4-ylmethyl)benzamide
CID 123641815
N-(2-amino-2-iminoethyl)-4-[[4-(2-chlorophenyl)-5-oxo-2-(2,3,4,4-tetramethylpentyl)-2H-imidazol-1-yl]-cyclopropylmethyl]benzamide
CID 89081779
3-[[4-[(R)-[8-tert-butyl-3-oxo-2-(4-phenylmethoxyphenyl)-1,4-diazaspiro[4.4]non-1-en-4-yl]-cyclopropylmethyl]benzoyl]amino]propanoic acid
CID 70900192
3-chloro-4-phenylmethoxybenzoic acid;hydrochloride
CID 67898851
(3-chloro-4-phenylmethoxyphenyl)-cyclopropylmethanone
CID 82550709
N-(2-amino-2-iminoethyl)-4-[[8-tert-butyl-2-(4-chlorophenyl)-3-oxo-1,4-diazaspiro[4.5]dec-1-en-4-yl]-cyclopropylmethyl]benzamide
CID 76730433
4-[(4-carbamoylphenyl)methoxy]-3-chlorobenzoic acid
CID 60711874
N-(2-amino-2-iminoethyl)-4-[(R)-[8-tert-butyl-2-(4-chlorophenyl)-3-oxo-1,4-diazaspiro[4.5]dec-1-en-4-yl]-cyclopropylmethyl]benzamide;azane;methane
CID 158328762
methyl (2S,3S)-2-amino-3-(3-chloro-4-phenylmethoxyphenyl)-3-hydroxypropanoate
CID 11256154
3-chloro-N'-hydroxy-4-phenylmethoxybenzenecarboximidamide
CID 76899274
N-[(2Z)-2-amino-2-hydrazinylideneethyl]-4-[(1R)-1-[2-(3,5-dichlorophenyl)-3-oxo-8-(1,1,1-trideuterio-2-methylpropan-2-yl)-1,4-diazaspiro[4.5]dec-1-en-4-yl]-4-methylpentyl]benzamide
CID 58353452
N-[(2Z)-2-amino-2-hydrazinylideneethyl]-4-[(1R)-1-[2-(3,5-dichlorophenyl)-3-oxo-8-(1,1,1-trideuterio-2-methylpropan-2-yl)-1,4-diazaspiro[4.5]dec-1-en-4-yl]-4,4-dimethylpentyl]benzamide
CID 58353687

Frequently Asked Questions

What is the IUPAC name of N-[(2Z)-2-amino-2-hydrazinylideneethyl]-4-[(R)-[4-(3-chloro-4-phenylmethoxyphenyl)-2-methyl-5-oxo-2H-imidazol-1-yl]-cyclopropylmethyl]benzamide?
The IUPAC name of N-[(2Z)-2-amino-2-hydrazinylideneethyl]-4-[(R)-[4-(3-chloro-4-phenylmethoxyphenyl)-2-methyl-5-oxo-2H-imidazol-1-yl]-cyclopropylmethyl]benzamide (CID 89081735) is N-[(2Z)-2-amino-2-hydrazinylideneethyl]-4-[(R)-[4-(3-chloro-4-phenylmethoxyphenyl)-2-methyl-5-oxo-2H-imidazol-1-yl]-cyclopropylmethyl]benzamide.
What is the SMILES notation for N-[(2Z)-2-amino-2-hydrazinylideneethyl]-4-[(R)-[4-(3-chloro-4-phenylmethoxyphenyl)-2-methyl-5-oxo-2H-imidazol-1-yl]-cyclopropylmethyl]benzamide?
The canonical SMILES for N-[(2Z)-2-amino-2-hydrazinylideneethyl]-4-[(R)-[4-(3-chloro-4-phenylmethoxyphenyl)-2-methyl-5-oxo-2H-imidazol-1-yl]-cyclopropylmethyl]benzamide is CC1N=C(c2ccc(OCc3ccccc3)c(Cl)c2)C(=O)N1[C@@H](c1ccc(C(=O)NC/C(N)=N/N)cc1)C1CC1.
What is the InChIKey of N-[(2Z)-2-amino-2-hydrazinylideneethyl]-4-[(R)-[4-(3-chloro-4-phenylmethoxyphenyl)-2-methyl-5-oxo-2H-imidazol-1-yl]-cyclopropylmethyl]benzamide?
The InChIKey is BOQATLVCSIZOLM-VZPMCMERSA-N. The full InChI is InChI=1S/C30H31ClN6O3/c1-18-35-27(23-13-14-25(24(31)15-23)40-17-19-5-3-2-4-6-19)30(39)37(18)28(20-7-8-20)21-9-11-22(12-10-21)29(38)34-16-26(32)36-33/h2-6,9-15,18,20,28H,7-8,16-17,33H2,1H3,(H2,32,36)(H,34,38)/t18?,28-/m1/s1.
What are the key properties of N-[(2Z)-2-amino-2-hydrazinylideneethyl]-4-[(R)-[4-(3-chloro-4-phenylmethoxyphenyl)-2-methyl-5-oxo-2H-imidazol-1-yl]-cyclopropylmethyl]benzamide?
N-[(2Z)-2-amino-2-hydrazinylideneethyl]-4-[(R)-[4-(3-chloro-4-phenylmethoxyphenyl)-2-methyl-5-oxo-2H-imidazol-1-yl]-cyclopropylmethyl]benzamide has a molecular weight of 559.07 g/mol, XLogP of 4.01, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2Z)-2-amino-2-hydrazinylideneethyl]-4-[(R)-[4-(3-chloro-4-phenylmethoxyphenyl)-2-methyl-5-oxo-2H-imidazol-1-yl]-cyclopropylmethyl]benzamide is sourced from PubChem (CID 89081735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).