4-(diaminomethylideneamino)-N-(2,2-diphenylethyl)-N-[2-(4-hydroxyphenyl)ethyl]butanamide

C27H32N4O2 — CID 10575302

IUPAC4-(diaminomethylideneamino)-N-(2,2-diphenylethyl)-N-[2-(4-hydroxyphenyl)ethyl]butanamide
SMILESNC(N)=NCCCC(=O)N(CCc1ccc(O)cc1)CC(c1ccccc1)c1ccccc1
InChIInChI=1S/C27H32N4O2/c28-27(29)30-18-7-12-26(33)31(19-17-21-13-15-24(32)16-14-21)20-25(22-8-3-1-4-9-22)23-10-5-2-6-11-23/h1-6,8-11,13-16,25,32H,7,12,17-20H2,(H4,28,29,30)
InChIKeyCIDBZOLYDYVWMM-UHFFFAOYSA-N
MW444.58 g/mol
LogP3.65
Rot. Bonds11

About 4-(diaminomethylideneamino)-N-(2,2-diphenylethyl)-N-[2-(4-hydroxyphenyl)ethyl]butanamide

4-(diaminomethylideneamino)-N-(2,2-diphenylethyl)-N-[2-(4-hydroxyphenyl)ethyl]butanamide (PubChem CID 10575302) has the molecular formula C27H32N4O2 and a molecular weight of 444.58 g/mol. Its IUPAC name is 4-(diaminomethylideneamino)-N-(2,2-diphenylethyl)-N-[2-(4-hydroxyphenyl)ethyl]butanamide.

Molecular Properties

Compound Name4-(diaminomethylideneamino)-N-(2,2-diphenylethyl)-N-[2-(4-hydroxyphenyl)ethyl]butanamide
PubChem CID10575302
Molecular FormulaC27H32N4O2
Molecular Weight444.58 g/mol
Exact Mass444.25
IUPAC Name4-(diaminomethylideneamino)-N-(2,2-diphenylethyl)-N-[2-(4-hydroxyphenyl)ethyl]butanamide
SMILESNC(N)=NCCCC(=O)N(CCc1ccc(O)cc1)CC(c1ccccc1)c1ccccc1
InChIInChI=1S/C27H32N4O2/c28-27(29)30-18-7-12-26(33)31(19-17-21-13-15-24(32)16-14-21)20-25(22-8-3-1-4-9-22)23-10-5-2-6-11-23/h1-6,8-11,13-16,25,32H,7,12,17-20H2,(H4,28,29,30)
InChIKeyCIDBZOLYDYVWMM-UHFFFAOYSA-N
XLogP3.65
TPSA104.94 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.58
LogP ≤ 53.65
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

2-(3-phenylpropyl)guanidine;hydrochloride
CID 141469420
benzyl-[2-(4-hydroxyphenyl)ethyl]carbamic acid
CID 142890889
N',N'-bis(2-phenylethyl)butanediamide
CID 70184693
(2S)-2-amino-5-(diaminomethylideneamino)pentanoic acid;(2S)-2-amino-3-(4-hydroxyphenyl)propanoic acid;(2S)-2-amino-3-phenylpropanoic acid
CID 22856246
(2R)-5-(diaminomethylideneamino)-N-[(4-hydroxyphenyl)methyl]-2-(4-phenylbutanoylamino)pentanamide
CID 70277936
4-(5,5-diphenylpentyl)phenol
CID 66865945
N-[2-[(2-amino-2-oxoethyl)-[2-(4-hydroxyphenyl)ethyl]amino]-2-oxoethyl]-2-(2,2-diphenylethylamino)-N-pentylacetamide
CID 10076457
(2R)-5-(diaminomethylideneamino)-2-[(2,2-diphenylacetyl)amino]-N-methyl-N-(2-phenylethyl)pentanamide
CID 70280595
(2S)-5-[[amino(nitramido)methylidene]amino]-2-[(2,2-diphenylacetyl)-[2-(4-hydroxyphenyl)ethyl]amino]pentanamide
CID 57124452
2-amino-5-(diaminomethylideneamino)pentanoic acid;2-amino-4-phenylbutanoic acid
CID 138596629
2-amino-5-(diaminomethylideneamino)pentanoic acid;4-phenylbutanoic acid
CID 11371163
N-[(2R)-5-(diaminomethylideneamino)-2-[(2,2-diphenylacetyl)amino]pentanoyl]-4-hydroxybenzamide
CID 67994458

Frequently Asked Questions

What is the IUPAC name of 4-(diaminomethylideneamino)-N-(2,2-diphenylethyl)-N-[2-(4-hydroxyphenyl)ethyl]butanamide?
The IUPAC name of 4-(diaminomethylideneamino)-N-(2,2-diphenylethyl)-N-[2-(4-hydroxyphenyl)ethyl]butanamide (CID 10575302) is 4-(diaminomethylideneamino)-N-(2,2-diphenylethyl)-N-[2-(4-hydroxyphenyl)ethyl]butanamide.
What is the SMILES notation for 4-(diaminomethylideneamino)-N-(2,2-diphenylethyl)-N-[2-(4-hydroxyphenyl)ethyl]butanamide?
The canonical SMILES for 4-(diaminomethylideneamino)-N-(2,2-diphenylethyl)-N-[2-(4-hydroxyphenyl)ethyl]butanamide is NC(N)=NCCCC(=O)N(CCc1ccc(O)cc1)CC(c1ccccc1)c1ccccc1.
What is the InChIKey of 4-(diaminomethylideneamino)-N-(2,2-diphenylethyl)-N-[2-(4-hydroxyphenyl)ethyl]butanamide?
The InChIKey is CIDBZOLYDYVWMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32N4O2/c28-27(29)30-18-7-12-26(33)31(19-17-21-13-15-24(32)16-14-21)20-25(22-8-3-1-4-9-22)23-10-5-2-6-11-23/h1-6,8-11,13-16,25,32H,7,12,17-20H2,(H4,28,29,30).
What are the key properties of 4-(diaminomethylideneamino)-N-(2,2-diphenylethyl)-N-[2-(4-hydroxyphenyl)ethyl]butanamide?
4-(diaminomethylideneamino)-N-(2,2-diphenylethyl)-N-[2-(4-hydroxyphenyl)ethyl]butanamide has a molecular weight of 444.58 g/mol, XLogP of 3.65, 11 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(diaminomethylideneamino)-N-(2,2-diphenylethyl)-N-[2-(4-hydroxyphenyl)ethyl]butanamide is sourced from PubChem (CID 10575302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).