2-(N-[4-amino-5-(cyclopentanecarboximidoyl)-2-hydroxybenzenecarboximidoyl]-4-pyrrolidin-1-ylanilino)-N-ethyl-2-iminoacetamide

C27H35N7O2 — CID 137127982

IUPAC2-(N-[4-amino-5-(cyclopentanecarboximidoyl)-2-hydroxybenzenecarboximidoyl]-4-pyrrolidin-1-ylanilino)-N-ethyl-2-iminoacetamide
SMILES[H]/N=C(/c1cc(/C(=N\[H])N(/C(=N/[H])C(=O)NCC)c2ccc(N3CCCC3)cc2)c(O)cc1N)C1CCCC1
InChIInChI=1S/C27H35N7O2/c1-2-32-27(36)26(31)34(19-11-9-18(10-12-19)33-13-5-6-14-33)25(30)21-15-20(22(28)16-23(21)35)24(29)17-7-3-4-8-17/h9-12,15-17,29-31,35H,2-8,13-14,28H2,1H3,(H,32,36)/b29-24+,30-25+,31-26+
InChIKeyJJRMNPJAGRHGDM-DHEMAGQNSA-N
MW489.62 g/mol
LogP4.08
Rot. Bonds6

About 2-(N-[4-amino-5-(cyclopentanecarboximidoyl)-2-hydroxybenzenecarboximidoyl]-4-pyrrolidin-1-ylanilino)-N-ethyl-2-iminoacetamide

2-(N-[4-amino-5-(cyclopentanecarboximidoyl)-2-hydroxybenzenecarboximidoyl]-4-pyrrolidin-1-ylanilino)-N-ethyl-2-iminoacetamide (PubChem CID 137127982) has the molecular formula C27H35N7O2 and a molecular weight of 489.62 g/mol. Its IUPAC name is 2-(N-[4-amino-5-(cyclopentanecarboximidoyl)-2-hydroxybenzenecarboximidoyl]-4-pyrrolidin-1-ylanilino)-N-ethyl-2-iminoacetamide.

Molecular Properties

Compound Name2-(N-[4-amino-5-(cyclopentanecarboximidoyl)-2-hydroxybenzenecarboximidoyl]-4-pyrrolidin-1-ylanilino)-N-ethyl-2-iminoacetamide
PubChem CID137127982
Molecular FormulaC27H35N7O2
Molecular Weight489.62 g/mol
Exact Mass489.29
IUPAC Name2-(N-[4-amino-5-(cyclopentanecarboximidoyl)-2-hydroxybenzenecarboximidoyl]-4-pyrrolidin-1-ylanilino)-N-ethyl-2-iminoacetamide
SMILES[H]/N=C(/c1cc(/C(=N\[H])N(/C(=N/[H])C(=O)NCC)c2ccc(N3CCCC3)cc2)c(O)cc1N)C1CCCC1
InChIInChI=1S/C27H35N7O2/c1-2-32-27(36)26(31)34(19-11-9-18(10-12-19)33-13-5-6-14-33)25(30)21-15-20(22(28)16-23(21)35)24(29)17-7-3-4-8-17/h9-12,15-17,29-31,35H,2-8,13-14,28H2,1H3,(H,32,36)/b29-24+,30-25+,31-26+
InChIKeyJJRMNPJAGRHGDM-DHEMAGQNSA-N
XLogP4.08
TPSA153.38 Ų
H-Bond Donors6
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500489.62
LogP ≤ 54.08
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Analyze 2-(N-[4-amino-5-(cyclopentanecarboximidoyl)-2-hydroxybenzenecarboximidoyl]-4-pyrrolidin-1-ylanilino)-N-ethyl-2-iminoacetamide 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

2-[N-(2,4-dihydroxy-5-propan-2-ylbenzenecarboximidoyl)-4-(4-methylpiperazin-1-yl)anilino]-2-imino-N-(2,2,2-trifluoroethyl)acetamide
CID 136648956
2-[N-(2,4-dihydroxy-5-propan-2-ylbenzenecarboximidoyl)-4-(1-formylpiperidin-4-yl)oxyanilino]-N-ethyl-2-iminoacetamide
CID 144926479
2-[4-(4-ethylpiperazin-1-yl)-N-(2-hydroxy-4-methoxy-5-propan-2-ylbenzenecarboximidoyl)anilino]-2-iminoacetamide
CID 143939850
[4-[4-[4-[(2,4-dihydroxy-5-propan-2-ylbenzenecarboximidoyl)-[2-(ethylamino)-2-oxoethanimidoyl]amino]benzoyl]piperazin-1-yl]-2,6-dimethylphenyl] N-[2-(2,6-dioxopiperidin-3-yl)-1-hydroxy-1,3-dihydroisoindol-4-yl]carbamate
CID 137128859
N-ethyl-2-[N-(5-ethyl-4-hydroxy-2-methoxybenzenecarboximidoyl)-4-[[4-[(1-methylpiperidin-4-yl)methyl]piperazin-1-yl]methyl]anilino]-2-iminoacetamide
CID 167018945
N-ethyl-2-(4-piperidin-1-ylanilino)propanamide
CID 60673103
4-[(2,4-dihydroxy-5-propan-2-ylbenzenecarboximidoyl)-(2-oxoethanimidoyl)amino]benzoic acid;N-methylethanamine
CID 142606011
N-methyl-N-(4-pyrrolidin-1-ylphenyl)cyclobutanecarboxamide
CID 110753175
1-ethyl-3-(4-piperidin-1-ylphenyl)urea
CID 108890460
cyclobutyl-[4-[4-(diethylamino)phenyl]piperazin-1-yl]methanone
CID 113078868
2-amino-1-(2-amino-5-pyrrolidin-1-ylphenyl)ethanone
CID 170861013
1-(2,4-diaminobenzoyl)-N-ethylpiperidine-4-carboxamide
CID 61110315

Frequently Asked Questions

What is the IUPAC name of 2-(N-[4-amino-5-(cyclopentanecarboximidoyl)-2-hydroxybenzenecarboximidoyl]-4-pyrrolidin-1-ylanilino)-N-ethyl-2-iminoacetamide?
The IUPAC name of 2-(N-[4-amino-5-(cyclopentanecarboximidoyl)-2-hydroxybenzenecarboximidoyl]-4-pyrrolidin-1-ylanilino)-N-ethyl-2-iminoacetamide (CID 137127982) is 2-(N-[4-amino-5-(cyclopentanecarboximidoyl)-2-hydroxybenzenecarboximidoyl]-4-pyrrolidin-1-ylanilino)-N-ethyl-2-iminoacetamide.
What is the SMILES notation for 2-(N-[4-amino-5-(cyclopentanecarboximidoyl)-2-hydroxybenzenecarboximidoyl]-4-pyrrolidin-1-ylanilino)-N-ethyl-2-iminoacetamide?
The canonical SMILES for 2-(N-[4-amino-5-(cyclopentanecarboximidoyl)-2-hydroxybenzenecarboximidoyl]-4-pyrrolidin-1-ylanilino)-N-ethyl-2-iminoacetamide is [H]/N=C(/c1cc(/C(=N\[H])N(/C(=N/[H])C(=O)NCC)c2ccc(N3CCCC3)cc2)c(O)cc1N)C1CCCC1.
What is the InChIKey of 2-(N-[4-amino-5-(cyclopentanecarboximidoyl)-2-hydroxybenzenecarboximidoyl]-4-pyrrolidin-1-ylanilino)-N-ethyl-2-iminoacetamide?
The InChIKey is JJRMNPJAGRHGDM-DHEMAGQNSA-N. The full InChI is InChI=1S/C27H35N7O2/c1-2-32-27(36)26(31)34(19-11-9-18(10-12-19)33-13-5-6-14-33)25(30)21-15-20(22(28)16-23(21)35)24(29)17-7-3-4-8-17/h9-12,15-17,29-31,35H,2-8,13-14,28H2,1H3,(H,32,36)/b29-24+,30-25+,31-26+.
What are the key properties of 2-(N-[4-amino-5-(cyclopentanecarboximidoyl)-2-hydroxybenzenecarboximidoyl]-4-pyrrolidin-1-ylanilino)-N-ethyl-2-iminoacetamide?
2-(N-[4-amino-5-(cyclopentanecarboximidoyl)-2-hydroxybenzenecarboximidoyl]-4-pyrrolidin-1-ylanilino)-N-ethyl-2-iminoacetamide has a molecular weight of 489.62 g/mol, XLogP of 4.08, 6 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(N-[4-amino-5-(cyclopentanecarboximidoyl)-2-hydroxybenzenecarboximidoyl]-4-pyrrolidin-1-ylanilino)-N-ethyl-2-iminoacetamide is sourced from PubChem (CID 137127982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).