[4-[[4-(diaminomethylideneamino)benzoyl]amino]phenyl]methyl carbamate

C16H17N5O3 — CID 175512286

IUPAC[4-[[4-(diaminomethylideneamino)benzoyl]amino]phenyl]methyl carbamate
SMILESNC(=O)OCc1ccc(NC(=O)c2ccc(N=C(N)N)cc2)cc1
InChIInChI=1S/C16H17N5O3/c17-15(18)21-13-7-3-11(4-8-13)14(22)20-12-5-1-10(2-6-12)9-24-16(19)23/h1-8H,9H2,(H2,19,23)(H,20,22)(H4,17,18,21)
InChIKeyGOHASTFVXNPVBK-UHFFFAOYSA-N
MW327.34 g/mol
LogP1.44
Rot. Bonds5

About [4-[[4-(diaminomethylideneamino)benzoyl]amino]phenyl]methyl carbamate

[4-[[4-(diaminomethylideneamino)benzoyl]amino]phenyl]methyl carbamate (PubChem CID 175512286) has the molecular formula C16H17N5O3 and a molecular weight of 327.34 g/mol. Its IUPAC name is [4-[[4-(diaminomethylideneamino)benzoyl]amino]phenyl]methyl carbamate.

Molecular Properties

Compound Name[4-[[4-(diaminomethylideneamino)benzoyl]amino]phenyl]methyl carbamate
PubChem CID175512286
Molecular FormulaC16H17N5O3
Molecular Weight327.34 g/mol
Exact Mass327.13
IUPAC Name[4-[[4-(diaminomethylideneamino)benzoyl]amino]phenyl]methyl carbamate
SMILESNC(=O)OCc1ccc(NC(=O)c2ccc(N=C(N)N)cc2)cc1
InChIInChI=1S/C16H17N5O3/c17-15(18)21-13-7-3-11(4-8-13)14(22)20-12-5-1-10(2-6-12)9-24-16(19)23/h1-8H,9H2,(H2,19,23)(H,20,22)(H4,17,18,21)
InChIKeyGOHASTFVXNPVBK-UHFFFAOYSA-N
XLogP1.44
TPSA145.82 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.34
LogP ≤ 51.44
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze [4-[[4-(diaminomethylideneamino)benzoyl]amino]phenyl]methyl carbamate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-(4-aminophenyl)-4-(diaminomethylideneamino)benzamide
CID 12925886
4-[(diaminomethylideneamino)methyl]-N-(4-hydroxyphenyl)benzamide
CID 14211292
tert-butyl N-[N'-[4-[[4-(aminomethyl)phenyl]carbamoyl]phenyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate
CID 170781635
[4-[(4-methoxyphenyl)carbamoyl]phenyl]methyl 4-(carbamoylamino)benzoate
CID 24558009
4-[(2-bromophenoxy)methyl]-N-(4-carbamoylphenyl)benzamide
CID 4617873
4-(methoxymethyl)-N-(4-methylsulfanylphenyl)benzamide
CID 9153906
1-N,4-N-bis(4-carbamoylphenyl)benzene-1,4-dicarboxamide
CID 1272826
3-[4-[[4-(diaminomethylideneamino)benzoyl]amino]phenyl]sulfonyl-3-phenylpropanoic acid
CID 22268440
N-(4-iodophenyl)-4-(methoxymethyl)benzamide
CID 8571988
4-[(4-azidobenzoyl)amino]benzamide
CID 169326653
4-(2-amino-2-sulfanylideneethyl)-N-(4-hydroxyphenyl)benzamide
CID 82179485
4-(aminomethyl)-N-[4-(cyclopentyloxymethyl)phenyl]benzamide
CID 119330109

Frequently Asked Questions

What is the IUPAC name of [4-[[4-(diaminomethylideneamino)benzoyl]amino]phenyl]methyl carbamate?
The IUPAC name of [4-[[4-(diaminomethylideneamino)benzoyl]amino]phenyl]methyl carbamate (CID 175512286) is [4-[[4-(diaminomethylideneamino)benzoyl]amino]phenyl]methyl carbamate.
What is the SMILES notation for [4-[[4-(diaminomethylideneamino)benzoyl]amino]phenyl]methyl carbamate?
The canonical SMILES for [4-[[4-(diaminomethylideneamino)benzoyl]amino]phenyl]methyl carbamate is NC(=O)OCc1ccc(NC(=O)c2ccc(N=C(N)N)cc2)cc1.
What is the InChIKey of [4-[[4-(diaminomethylideneamino)benzoyl]amino]phenyl]methyl carbamate?
The InChIKey is GOHASTFVXNPVBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17N5O3/c17-15(18)21-13-7-3-11(4-8-13)14(22)20-12-5-1-10(2-6-12)9-24-16(19)23/h1-8H,9H2,(H2,19,23)(H,20,22)(H4,17,18,21).
What are the key properties of [4-[[4-(diaminomethylideneamino)benzoyl]amino]phenyl]methyl carbamate?
[4-[[4-(diaminomethylideneamino)benzoyl]amino]phenyl]methyl carbamate has a molecular weight of 327.34 g/mol, XLogP of 1.44, 5 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[4-(diaminomethylideneamino)benzoyl]amino]phenyl]methyl carbamate is sourced from PubChem (CID 175512286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).