(2S)-N-benzyl-2-(4-carbamimidoylanilino)-2-(3,5-dimethoxy-4-nitrophenyl)acetamide;hydrochloride

C24H26ClN5O5 — CID 70282332

IUPAC(2S)-N-benzyl-2-(4-carbamimidoylanilino)-2-(3,5-dimethoxy-4-nitrophenyl)acetamide;hydrochloride
SMILESCl.[H]/N=C(\N)c1ccc(N[C@H](C(=O)NCc2ccccc2)c2cc(OC)c([N+](=O)[O-])c(OC)c2)cc1
InChIInChI=1S/C24H25N5O5.ClH/c1-33-19-12-17(13-20(34-2)22(19)29(31)32)21(24(30)27-14-15-6-4-3-5-7-15)28-18-10-8-16(9-11-18)23(25)26;/h3-13,21,28H,14H2,1-2H3,(H3,25,26)(H,27,30);1H/t21-;/m0./s1
InChIKeyZMSHZDCUYMJBLX-BOXHHOBZSA-N
MW499.96 g/mol
LogP3.79
Rot. Bonds10

About (2S)-N-benzyl-2-(4-carbamimidoylanilino)-2-(3,5-dimethoxy-4-nitrophenyl)acetamide;hydrochloride

(2S)-N-benzyl-2-(4-carbamimidoylanilino)-2-(3,5-dimethoxy-4-nitrophenyl)acetamide;hydrochloride (PubChem CID 70282332) has the molecular formula C24H26ClN5O5 and a molecular weight of 499.96 g/mol. Its IUPAC name is (2S)-N-benzyl-2-(4-carbamimidoylanilino)-2-(3,5-dimethoxy-4-nitrophenyl)acetamide;hydrochloride.

Molecular Properties

Compound Name(2S)-N-benzyl-2-(4-carbamimidoylanilino)-2-(3,5-dimethoxy-4-nitrophenyl)acetamide;hydrochloride
PubChem CID70282332
Molecular FormulaC24H26ClN5O5
Molecular Weight499.96 g/mol
Exact Mass499.16
IUPAC Name(2S)-N-benzyl-2-(4-carbamimidoylanilino)-2-(3,5-dimethoxy-4-nitrophenyl)acetamide;hydrochloride
SMILESCl.[H]/N=C(\N)c1ccc(N[C@H](C(=O)NCc2ccccc2)c2cc(OC)c([N+](=O)[O-])c(OC)c2)cc1
InChIInChI=1S/C24H25N5O5.ClH/c1-33-19-12-17(13-20(34-2)22(19)29(31)32)21(24(30)27-14-15-6-4-3-5-7-15)28-18-10-8-16(9-11-18)23(25)26;/h3-13,21,28H,14H2,1-2H3,(H3,25,26)(H,27,30);1H/t21-;/m0./s1
InChIKeyZMSHZDCUYMJBLX-BOXHHOBZSA-N
XLogP3.79
TPSA152.60 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.96
LogP ≤ 53.79
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

N-benzyl-2-(4-carbamimidoylanilino)-2-(3,4,5-trimethoxyphenyl)acetamide;hydrochloride
CID 23283614
N-benzyl-2-(4-carbamimidoylanilino)-2-(3,5-dimethoxyphenyl)acetamide
CID 23283482
N-benzyl-2-(4-carbamimidoylanilino)-2-(3-methoxy-5-phenylmethoxyphenyl)acetamide;hydrochloride
CID 23283307
N-benzyl-2-(4-carbamimidoylanilino)-2-(3-methoxy-5-phenylmethoxyphenyl)acetamide
CID 23283308
(2R)-2-(4-carbamimidoylanilino)-N-[(3,4-dimethoxyphenyl)methyl]-2-(3,4,5-trimethoxyphenyl)acetamide;hydrochloride
CID 70004631
(2S)-N-benzyl-2-[3,5-bis(phenylmethoxy)phenyl]-2-(4-carbamimidoylanilino)acetamide;hydrochloride
CID 70280303
acetic acid;N-benzyl-2-(4-carbamimidoylanilino)-2-[3-methoxy-4-[(4-phenylphenyl)methoxy]phenyl]acetamide
CID 70282706
(2S)-N-benzyl-2-(4-carbamimidoylanilino)-2-(3-ethoxy-4-phenylmethoxyphenyl)acetamide;hydrochloride
CID 70280999
(2S)-N-benzyl-2-(4-carbamimidoylanilino)-2-(2-hydroxy-4-methoxyphenyl)acetamide;hydrochloride
CID 70280828
N-benzyl-2-(4-carbamimidoylanilino)-2-[4-(1H-indol-5-ylmethoxy)-3-methoxyphenyl]acetamide
CID 23283262
(2R)-N-benzyl-2-(4-carbamimidoylanilino)-2-[3-methoxy-4-(2-morpholin-4-ylethoxy)phenyl]acetamide
CID 70003659
(Z)-[amino-[4-[[2-(benzylamino)-2-oxo-1-(3,4,5-trimethoxyphenyl)ethyl]amino]phenyl]methylidene]carbamic acid
CID 23283591

Frequently Asked Questions

What is the IUPAC name of (2S)-N-benzyl-2-(4-carbamimidoylanilino)-2-(3,5-dimethoxy-4-nitrophenyl)acetamide;hydrochloride?
The IUPAC name of (2S)-N-benzyl-2-(4-carbamimidoylanilino)-2-(3,5-dimethoxy-4-nitrophenyl)acetamide;hydrochloride (CID 70282332) is (2S)-N-benzyl-2-(4-carbamimidoylanilino)-2-(3,5-dimethoxy-4-nitrophenyl)acetamide;hydrochloride.
What is the SMILES notation for (2S)-N-benzyl-2-(4-carbamimidoylanilino)-2-(3,5-dimethoxy-4-nitrophenyl)acetamide;hydrochloride?
The canonical SMILES for (2S)-N-benzyl-2-(4-carbamimidoylanilino)-2-(3,5-dimethoxy-4-nitrophenyl)acetamide;hydrochloride is Cl.[H]/N=C(\N)c1ccc(N[C@H](C(=O)NCc2ccccc2)c2cc(OC)c([N+](=O)[O-])c(OC)c2)cc1.
What is the InChIKey of (2S)-N-benzyl-2-(4-carbamimidoylanilino)-2-(3,5-dimethoxy-4-nitrophenyl)acetamide;hydrochloride?
The InChIKey is ZMSHZDCUYMJBLX-BOXHHOBZSA-N. The full InChI is InChI=1S/C24H25N5O5.ClH/c1-33-19-12-17(13-20(34-2)22(19)29(31)32)21(24(30)27-14-15-6-4-3-5-7-15)28-18-10-8-16(9-11-18)23(25)26;/h3-13,21,28H,14H2,1-2H3,(H3,25,26)(H,27,30);1H/t21-;/m0./s1.
What are the key properties of (2S)-N-benzyl-2-(4-carbamimidoylanilino)-2-(3,5-dimethoxy-4-nitrophenyl)acetamide;hydrochloride?
(2S)-N-benzyl-2-(4-carbamimidoylanilino)-2-(3,5-dimethoxy-4-nitrophenyl)acetamide;hydrochloride has a molecular weight of 499.96 g/mol, XLogP of 3.79, 10 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-benzyl-2-(4-carbamimidoylanilino)-2-(3,5-dimethoxy-4-nitrophenyl)acetamide;hydrochloride is sourced from PubChem (CID 70282332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).