[(Z)-3-amino-2-[amino(methyl)amino]-3-(6-cyano-5-cyclohexyloxy-2-pyridinyl)prop-2-enyl] N-butyl-N-methylcarbamate

C22H34N6O3 — CID 154936197

IUPAC[(Z)-3-amino-2-[amino(methyl)amino]-3-(6-cyano-5-cyclohexyloxy-2-pyridinyl)prop-2-enyl] N-butyl-N-methylcarbamate
SMILESCCCCN(C)C(=O)OC/C(=C(/N)c1ccc(OC2CCCCC2)c(C#N)n1)N(C)N
InChIInChI=1S/C22H34N6O3/c1-4-5-13-27(2)22(29)30-15-19(28(3)25)21(24)17-11-12-20(18(14-23)26-17)31-16-9-7-6-8-10-16/h11-12,16H,4-10,13,15,24-25H2,1-3H3/b21-19-
InChIKeyLKOFLOHUFOBTGL-VZCXRCSSSA-N
MW430.55 g/mol
LogP2.97
Rot. Bonds9

About [(Z)-3-amino-2-[amino(methyl)amino]-3-(6-cyano-5-cyclohexyloxy-2-pyridinyl)prop-2-enyl] N-butyl-N-methylcarbamate

[(Z)-3-amino-2-[amino(methyl)amino]-3-(6-cyano-5-cyclohexyloxy-2-pyridinyl)prop-2-enyl] N-butyl-N-methylcarbamate (PubChem CID 154936197) has the molecular formula C22H34N6O3 and a molecular weight of 430.55 g/mol. Its IUPAC name is [(Z)-3-amino-2-[amino(methyl)amino]-3-(6-cyano-5-cyclohexyloxy-2-pyridinyl)prop-2-enyl] N-butyl-N-methylcarbamate.

Molecular Properties

Compound Name[(Z)-3-amino-2-[amino(methyl)amino]-3-(6-cyano-5-cyclohexyloxy-2-pyridinyl)prop-2-enyl] N-butyl-N-methylcarbamate
PubChem CID154936197
Molecular FormulaC22H34N6O3
Molecular Weight430.55 g/mol
Exact Mass430.27
IUPAC Name[(Z)-3-amino-2-[amino(methyl)amino]-3-(6-cyano-5-cyclohexyloxy-2-pyridinyl)prop-2-enyl] N-butyl-N-methylcarbamate
SMILESCCCCN(C)C(=O)OC/C(=C(/N)c1ccc(OC2CCCCC2)c(C#N)n1)N(C)N
InChIInChI=1S/C22H34N6O3/c1-4-5-13-27(2)22(29)30-15-19(28(3)25)21(24)17-11-12-20(18(14-23)26-17)31-16-9-7-6-8-10-16/h11-12,16H,4-10,13,15,24-25H2,1-3H3/b21-19-
InChIKeyLKOFLOHUFOBTGL-VZCXRCSSSA-N
XLogP2.97
TPSA130.73 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.55
LogP ≤ 52.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydrazine', '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-(6-cyano-5-cyclohexyloxy-2-pyridinyl)prop-2-enyl] N-methyl-N-propylcarbamate
CID 145423803
[(Z)-3-amino-2-[amino(methyl)amino]-3-(5-cyclohexyloxy-6-methoxy-2-pyridinyl)prop-2-enyl] N-methyl-N-propylcarbamate
CID 154936338
[(Z)-3-amino-2-[amino(methyl)amino]-3-[5-cyclohexyloxy-6-(methoxymethyl)-2-pyridinyl]prop-2-enyl] N-(cyclopropylmethyl)-N-methylcarbamate
CID 154935901
[(Z)-3-amino-2-[amino(methyl)amino]-3-[5-cyclohexyloxy-6-(methoxymethyl)-2-pyridinyl]prop-2-enyl] N-(cyclobutylmethyl)-N-methylcarbamate;methanol
CID 145423922
[(Z)-3-amino-2-[amino(methyl)amino]-3-(5-cyclohexyloxy-6-methyl-2-pyridinyl)prop-2-enyl] N-methyl-N-pentan-2-ylcarbamate
CID 154936261
2-[amino-[(Z)-3-amino-2-[amino(methyl)amino]-3-(5-cyclohexyloxy-6-methyl-2-pyridinyl)prop-2-enyl]amino]-1-butyl-1-methylguanidine
CID 167298913
[(Z)-3-amino-2-[amino(methyl)amino]-3-[5-cyclohexyloxy-6-(trifluoromethyl)-2-pyridinyl]prop-2-enyl] N-cyclopentyl-N-methylcarbamate;ethene
CID 145423869
[(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-6-methyl-2-pyridinyl)prop-2-enyl] N-methyl-N-[1-[(2S)-2-methylcyclopropyl]ethyl]carbamate
CID 154936077
[(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-4-methyl-2-pyridinyl)prop-2-enyl] N-methyl-N-(3-methylbutyl)carbamate
CID 154935940
[(Z)-3-amino-2-[amino(methyl)amino]-3-(5-cyclohexyloxy-6-methyl-2-pyridinyl)prop-2-enyl] 2-methylazetidine-1-carboxylate
CID 154935999

Frequently Asked Questions

What is the IUPAC name of [(Z)-3-amino-2-[amino(methyl)amino]-3-(6-cyano-5-cyclohexyloxy-2-pyridinyl)prop-2-enyl] N-butyl-N-methylcarbamate?
The IUPAC name of [(Z)-3-amino-2-[amino(methyl)amino]-3-(6-cyano-5-cyclohexyloxy-2-pyridinyl)prop-2-enyl] N-butyl-N-methylcarbamate (CID 154936197) is [(Z)-3-amino-2-[amino(methyl)amino]-3-(6-cyano-5-cyclohexyloxy-2-pyridinyl)prop-2-enyl] N-butyl-N-methylcarbamate.
What is the SMILES notation for [(Z)-3-amino-2-[amino(methyl)amino]-3-(6-cyano-5-cyclohexyloxy-2-pyridinyl)prop-2-enyl] N-butyl-N-methylcarbamate?
The canonical SMILES for [(Z)-3-amino-2-[amino(methyl)amino]-3-(6-cyano-5-cyclohexyloxy-2-pyridinyl)prop-2-enyl] N-butyl-N-methylcarbamate is CCCCN(C)C(=O)OC/C(=C(/N)c1ccc(OC2CCCCC2)c(C#N)n1)N(C)N.
What is the InChIKey of [(Z)-3-amino-2-[amino(methyl)amino]-3-(6-cyano-5-cyclohexyloxy-2-pyridinyl)prop-2-enyl] N-butyl-N-methylcarbamate?
The InChIKey is LKOFLOHUFOBTGL-VZCXRCSSSA-N. The full InChI is InChI=1S/C22H34N6O3/c1-4-5-13-27(2)22(29)30-15-19(28(3)25)21(24)17-11-12-20(18(14-23)26-17)31-16-9-7-6-8-10-16/h11-12,16H,4-10,13,15,24-25H2,1-3H3/b21-19-.
What are the key properties of [(Z)-3-amino-2-[amino(methyl)amino]-3-(6-cyano-5-cyclohexyloxy-2-pyridinyl)prop-2-enyl] N-butyl-N-methylcarbamate?
[(Z)-3-amino-2-[amino(methyl)amino]-3-(6-cyano-5-cyclohexyloxy-2-pyridinyl)prop-2-enyl] N-butyl-N-methylcarbamate has a molecular weight of 430.55 g/mol, XLogP of 2.97, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(Z)-3-amino-2-[amino(methyl)amino]-3-(6-cyano-5-cyclohexyloxy-2-pyridinyl)prop-2-enyl] N-butyl-N-methylcarbamate is sourced from PubChem (CID 154936197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).