N,N'-diamino-N-[(Z)-3-amino-2-[amino(methyl)amino]-3-(5-cyclohexyloxy-2-pyridinyl)prop-2-enyl]cyclopentanecarboximidamide

C21H36N8O — CID 167298903

IUPACN,N'-diamino-N-[(Z)-3-amino-2-[amino(methyl)amino]-3-(5-cyclohexyloxy-2-pyridinyl)prop-2-enyl]cyclopentanecarboximidamide
SMILESCN(N)/C(CN(N)/C(=N\N)C1CCCC1)=C(\N)c1ccc(OC2CCCCC2)cn1
InChIInChI=1S/C21H36N8O/c1-28(24)19(14-29(25)21(27-23)15-7-5-6-8-15)20(22)18-12-11-17(13-26-18)30-16-9-3-2-4-10-16/h11-13,15-16H,2-10,14,22-25H2,1H3/b20-19-,27-21-
InChIKeyJZPDLKWKCWRJPF-DTBFZVKYSA-N
MW416.57 g/mol
LogP1.86
Rot. Bonds7

About N,N'-diamino-N-[(Z)-3-amino-2-[amino(methyl)amino]-3-(5-cyclohexyloxy-2-pyridinyl)prop-2-enyl]cyclopentanecarboximidamide

N,N'-diamino-N-[(Z)-3-amino-2-[amino(methyl)amino]-3-(5-cyclohexyloxy-2-pyridinyl)prop-2-enyl]cyclopentanecarboximidamide (PubChem CID 167298903) has the molecular formula C21H36N8O and a molecular weight of 416.57 g/mol. Its IUPAC name is N,N'-diamino-N-[(Z)-3-amino-2-[amino(methyl)amino]-3-(5-cyclohexyloxy-2-pyridinyl)prop-2-enyl]cyclopentanecarboximidamide.

Molecular Properties

Compound NameN,N'-diamino-N-[(Z)-3-amino-2-[amino(methyl)amino]-3-(5-cyclohexyloxy-2-pyridinyl)prop-2-enyl]cyclopentanecarboximidamide
PubChem CID167298903
Molecular FormulaC21H36N8O
Molecular Weight416.57 g/mol
Exact Mass416.30
IUPAC NameN,N'-diamino-N-[(Z)-3-amino-2-[amino(methyl)amino]-3-(5-cyclohexyloxy-2-pyridinyl)prop-2-enyl]cyclopentanecarboximidamide
SMILESCN(N)/C(CN(N)/C(=N\N)C1CCCC1)=C(\N)c1ccc(OC2CCCCC2)cn1
InChIInChI=1S/C21H36N8O/c1-28(24)19(14-29(25)21(27-23)15-7-5-6-8-15)20(22)18-12-11-17(13-26-18)30-16-9-3-2-4-10-16/h11-13,15-16H,2-10,14,22-25H2,1H3/b20-19-,27-21-
InChIKeyJZPDLKWKCWRJPF-DTBFZVKYSA-N
XLogP1.86
TPSA145.04 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.57
LogP ≤ 51.86
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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

(Z)-3-amino-2-[amino(methyl)amino]-3-(5-cyclohexyloxy-2-pyridinyl)prop-2-enal
CID 167298749
[(Z)-3-amino-2-[amino(methyl)amino]-3-(5-cyclohexyloxy-2-pyridinyl)prop-2-enyl] N-(cyclopropylmethyl)-N-methylcarbamate;ethane
CID 145423871
[(Z)-3-amino-2-[amino(methyl)amino]-3-(5-cyclohexyloxy-2-pyridinyl)prop-2-enyl] N-methyl-N-(3-methylbutyl)carbamate
CID 154935949
[(Z)-3-amino-2-[amino(methyl)amino]-3-(5-cyclohexyloxy-2-pyridinyl)prop-2-enyl] N-methyl-N-spiro[2.3]hexan-5-ylcarbamate
CID 145423885
[(Z)-3-amino-2-[amino(methyl)amino]-3-(5-cyclohexyloxy-2-pyridinyl)prop-2-enyl] N-methyl-N-(1-propylcyclopropyl)carbamate
CID 145423829
(1-propylcyclopropyl)methyl N-[(Z)-3-amino-2-[amino(methyl)amino]-3-(5-cyclohexyloxy-2-pyridinyl)prop-2-enyl]carbamate
CID 166804302
(3-fluorophenyl)methyl N-[(Z)-3-amino-2-[amino(methyl)amino]-3-(5-cyclohexyloxy-2-pyridinyl)prop-2-enyl]carbamate
CID 166804221
N'-[amino-[(Z)-3-amino-2-[amino(methyl)amino]-3-(5-cyclohexyloxy-6-methyl-2-pyridinyl)prop-2-enyl]amino]cyclopropanecarboximidamide
CID 167298922
[(Z)-3-amino-2-[amino(methyl)amino]-3-(5-methoxy-2-pyridinyl)prop-2-enyl] N-cyclopentyl-N-methylcarbamate
CID 155745579
5-cyclobutyloxy-N'-hydroxypyridine-2-carboximidamide
CID 136990877
5-cycloheptyloxypyridine-2-carboxylic acid
CID 115491140
N-[(Z)-3-amino-2-[amino(methyl)amino]-3-(4-cyclohexyloxyphenyl)prop-2-enyl]cyclopentanecarboxamide
CID 155007816

Frequently Asked Questions

What is the IUPAC name of N,N'-diamino-N-[(Z)-3-amino-2-[amino(methyl)amino]-3-(5-cyclohexyloxy-2-pyridinyl)prop-2-enyl]cyclopentanecarboximidamide?
The IUPAC name of N,N'-diamino-N-[(Z)-3-amino-2-[amino(methyl)amino]-3-(5-cyclohexyloxy-2-pyridinyl)prop-2-enyl]cyclopentanecarboximidamide (CID 167298903) is N,N'-diamino-N-[(Z)-3-amino-2-[amino(methyl)amino]-3-(5-cyclohexyloxy-2-pyridinyl)prop-2-enyl]cyclopentanecarboximidamide.
What is the SMILES notation for N,N'-diamino-N-[(Z)-3-amino-2-[amino(methyl)amino]-3-(5-cyclohexyloxy-2-pyridinyl)prop-2-enyl]cyclopentanecarboximidamide?
The canonical SMILES for N,N'-diamino-N-[(Z)-3-amino-2-[amino(methyl)amino]-3-(5-cyclohexyloxy-2-pyridinyl)prop-2-enyl]cyclopentanecarboximidamide is CN(N)/C(CN(N)/C(=N\N)C1CCCC1)=C(\N)c1ccc(OC2CCCCC2)cn1.
What is the InChIKey of N,N'-diamino-N-[(Z)-3-amino-2-[amino(methyl)amino]-3-(5-cyclohexyloxy-2-pyridinyl)prop-2-enyl]cyclopentanecarboximidamide?
The InChIKey is JZPDLKWKCWRJPF-DTBFZVKYSA-N. The full InChI is InChI=1S/C21H36N8O/c1-28(24)19(14-29(25)21(27-23)15-7-5-6-8-15)20(22)18-12-11-17(13-26-18)30-16-9-3-2-4-10-16/h11-13,15-16H,2-10,14,22-25H2,1H3/b20-19-,27-21-.
What are the key properties of N,N'-diamino-N-[(Z)-3-amino-2-[amino(methyl)amino]-3-(5-cyclohexyloxy-2-pyridinyl)prop-2-enyl]cyclopentanecarboximidamide?
N,N'-diamino-N-[(Z)-3-amino-2-[amino(methyl)amino]-3-(5-cyclohexyloxy-2-pyridinyl)prop-2-enyl]cyclopentanecarboximidamide has a molecular weight of 416.57 g/mol, XLogP of 1.86, 7 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N,N'-diamino-N-[(Z)-3-amino-2-[amino(methyl)amino]-3-(5-cyclohexyloxy-2-pyridinyl)prop-2-enyl]cyclopentanecarboximidamide is sourced from PubChem (CID 167298903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).