[(Z)-3-amino-2-[amino(methyl)amino]-3-[5-(cyclohexylmethyl)-6-ethyl-2-pyridinyl]prop-2-enyl] N-benzylcarbamate

C26H37N5O2 — CID 154936308

IUPAC[(Z)-3-amino-2-[amino(methyl)amino]-3-[5-(cyclohexylmethyl)-6-ethyl-2-pyridinyl]prop-2-enyl] N-benzylcarbamate
SMILESCCc1nc(/C(N)=C(\COC(=O)NCc2ccccc2)N(C)N)ccc1CC1CCCCC1
InChIInChI=1S/C26H37N5O2/c1-3-22-21(16-19-10-6-4-7-11-19)14-15-23(30-22)25(27)24(31(2)28)18-33-26(32)29-17-20-12-8-5-9-13-20/h5,8-9,12-15,19H,3-4,6-7,10-11,16-18,27-28H2,1-2H3,(H,29,32)/b25-24-
InChIKeyNHYVMLYNSQVFPD-IZHYLOQSSA-N
MW451.62 g/mol
LogP4.13
Rot. Bonds9

About [(Z)-3-amino-2-[amino(methyl)amino]-3-[5-(cyclohexylmethyl)-6-ethyl-2-pyridinyl]prop-2-enyl] N-benzylcarbamate

[(Z)-3-amino-2-[amino(methyl)amino]-3-[5-(cyclohexylmethyl)-6-ethyl-2-pyridinyl]prop-2-enyl] N-benzylcarbamate (PubChem CID 154936308) has the molecular formula C26H37N5O2 and a molecular weight of 451.62 g/mol. Its IUPAC name is [(Z)-3-amino-2-[amino(methyl)amino]-3-[5-(cyclohexylmethyl)-6-ethyl-2-pyridinyl]prop-2-enyl] N-benzylcarbamate.

Molecular Properties

Compound Name[(Z)-3-amino-2-[amino(methyl)amino]-3-[5-(cyclohexylmethyl)-6-ethyl-2-pyridinyl]prop-2-enyl] N-benzylcarbamate
PubChem CID154936308
Molecular FormulaC26H37N5O2
Molecular Weight451.62 g/mol
Exact Mass451.29
IUPAC Name[(Z)-3-amino-2-[amino(methyl)amino]-3-[5-(cyclohexylmethyl)-6-ethyl-2-pyridinyl]prop-2-enyl] N-benzylcarbamate
SMILESCCc1nc(/C(N)=C(\COC(=O)NCc2ccccc2)N(C)N)ccc1CC1CCCCC1
InChIInChI=1S/C26H37N5O2/c1-3-22-21(16-19-10-6-4-7-11-19)14-15-23(30-22)25(27)24(31(2)28)18-33-26(32)29-17-20-12-8-5-9-13-20/h5,8-9,12-15,19H,3-4,6-7,10-11,16-18,27-28H2,1-2H3,(H,29,32)/b25-24-
InChIKeyNHYVMLYNSQVFPD-IZHYLOQSSA-N
XLogP4.13
TPSA106.50 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.62
LogP ≤ 54.13
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze [(Z)-3-amino-2-[amino(methyl)amino]-3-[5-(cyclohexylmethyl)-6-ethyl-2-pyridinyl]prop-2-enyl] N-benzylcarbamate with MolForge

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Related Compounds

(Z)-2-[amino(methyl)amino]-1-[5-(cyclohexylmethyl)-6-methyl-2-pyridinyl]-4-methyl-6-phenylhex-1-en-1-amine
CID 166804251
[(Z)-3-amino-2-[amino(methyl)amino]-3-(5-cyclohexyloxy-6-methyl-2-pyridinyl)prop-2-enyl] N-(cyclobutylmethyl)carbamate;formic acid
CID 145423765
3-[(Z)-3-amino-2-[amino(methyl)amino]-3-(5-cyclohexyloxy-6-methyl-2-pyridinyl)prop-2-enyl]-1-benzyl-1-methylurea
CID 166804141
benzene;ethyl N-benzylcarbamate
CID 67715166
[(Z)-3-amino-2-[amino(methyl)amino]-3-[5-(cyclohexylmethyl)-6-methyl-2-pyridinyl]prop-2-enyl] (Z)-N-(3,3,3-trifluoroprop-1-en-2-yl)but-2-enimidate
CID 167263124
1-[(Z)-3-amino-2-[amino(methyl)amino]-3-[5-(3-hydroxycyclohexyl)oxy-6-methyl-2-pyridinyl]prop-2-enyl]-3-benzylurea
CID 167106038
[(Z)-3-amino-2-[amino(methyl)amino]-3-[5-cyclohexyloxy-6-(methoxymethyl)-2-pyridinyl]prop-2-enyl] N-(cyclobutylmethyl)-N-methylcarbamate;methanol
CID 145423922
1-[(Z)-3-amino-2-[amino(methyl)amino]-3-[5-(3-hydroxycyclohexyl)oxy-6-methyl-2-pyridinyl]prop-2-enyl]-3-benzyl-1-methylurea
CID 167106075
[(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-[(Z)-2-amino-3-phenylprop-1-enyl]amino]-2-[amino(methyl)amino]-1-(5-cyclohexyloxy-6-methyl-2-pyridinyl)prop-1-en-1-amine
CID 167298322
methyl N-[(Z)-3-amino-2-[amino(methyl)amino]-3-(5-cyclohexyloxy-6-methyl-2-pyridinyl)prop-2-enyl]carbamate
CID 166804155
2-[(2-cyclohexylacetyl)-methylamino]ethyl N-[[3-[[2-[(2-cyclohexylacetyl)-methylamino]ethoxycarbonylamino]methyl]phenyl]methyl]carbamate
CID 162252557

Frequently Asked Questions

What is the IUPAC name of [(Z)-3-amino-2-[amino(methyl)amino]-3-[5-(cyclohexylmethyl)-6-ethyl-2-pyridinyl]prop-2-enyl] N-benzylcarbamate?
The IUPAC name of [(Z)-3-amino-2-[amino(methyl)amino]-3-[5-(cyclohexylmethyl)-6-ethyl-2-pyridinyl]prop-2-enyl] N-benzylcarbamate (CID 154936308) is [(Z)-3-amino-2-[amino(methyl)amino]-3-[5-(cyclohexylmethyl)-6-ethyl-2-pyridinyl]prop-2-enyl] N-benzylcarbamate.
What is the SMILES notation for [(Z)-3-amino-2-[amino(methyl)amino]-3-[5-(cyclohexylmethyl)-6-ethyl-2-pyridinyl]prop-2-enyl] N-benzylcarbamate?
The canonical SMILES for [(Z)-3-amino-2-[amino(methyl)amino]-3-[5-(cyclohexylmethyl)-6-ethyl-2-pyridinyl]prop-2-enyl] N-benzylcarbamate is CCc1nc(/C(N)=C(\COC(=O)NCc2ccccc2)N(C)N)ccc1CC1CCCCC1.
What is the InChIKey of [(Z)-3-amino-2-[amino(methyl)amino]-3-[5-(cyclohexylmethyl)-6-ethyl-2-pyridinyl]prop-2-enyl] N-benzylcarbamate?
The InChIKey is NHYVMLYNSQVFPD-IZHYLOQSSA-N. The full InChI is InChI=1S/C26H37N5O2/c1-3-22-21(16-19-10-6-4-7-11-19)14-15-23(30-22)25(27)24(31(2)28)18-33-26(32)29-17-20-12-8-5-9-13-20/h5,8-9,12-15,19H,3-4,6-7,10-11,16-18,27-28H2,1-2H3,(H,29,32)/b25-24-.
What are the key properties of [(Z)-3-amino-2-[amino(methyl)amino]-3-[5-(cyclohexylmethyl)-6-ethyl-2-pyridinyl]prop-2-enyl] N-benzylcarbamate?
[(Z)-3-amino-2-[amino(methyl)amino]-3-[5-(cyclohexylmethyl)-6-ethyl-2-pyridinyl]prop-2-enyl] N-benzylcarbamate has a molecular weight of 451.62 g/mol, XLogP of 4.13, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(Z)-3-amino-2-[amino(methyl)amino]-3-[5-(cyclohexylmethyl)-6-ethyl-2-pyridinyl]prop-2-enyl] N-benzylcarbamate is sourced from PubChem (CID 154936308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).