3-methoxypropyl N-[(Z)-3-amino-2-[amino(methyl)amino]-3-(5-cyclohexyloxy-6-methyl-2-pyridinyl)prop-2-enyl]carbamate

C21H35N5O4 — CID 166804132

IUPAC3-methoxypropyl N-[(Z)-3-amino-2-[amino(methyl)amino]-3-(5-cyclohexyloxy-6-methyl-2-pyridinyl)prop-2-enyl]carbamate
SMILESCOCCCOC(=O)NC/C(=C(/N)c1ccc(OC2CCCCC2)c(C)n1)N(C)N
InChIInChI=1S/C21H35N5O4/c1-15-19(30-16-8-5-4-6-9-16)11-10-17(25-15)20(22)18(26(2)23)14-24-21(27)29-13-7-12-28-3/h10-11,16H,4-9,12-14,22-23H2,1-3H3,(H,24,27)/b20-18-
InChIKeyMEFFNGKHPZCDTB-ZZEZOPTASA-N
MW421.54 g/mol
LogP2.30
Rot. Bonds10

About 3-methoxypropyl N-[(Z)-3-amino-2-[amino(methyl)amino]-3-(5-cyclohexyloxy-6-methyl-2-pyridinyl)prop-2-enyl]carbamate

3-methoxypropyl N-[(Z)-3-amino-2-[amino(methyl)amino]-3-(5-cyclohexyloxy-6-methyl-2-pyridinyl)prop-2-enyl]carbamate (PubChem CID 166804132) has the molecular formula C21H35N5O4 and a molecular weight of 421.54 g/mol. Its IUPAC name is 3-methoxypropyl N-[(Z)-3-amino-2-[amino(methyl)amino]-3-(5-cyclohexyloxy-6-methyl-2-pyridinyl)prop-2-enyl]carbamate.

Molecular Properties

Compound Name3-methoxypropyl N-[(Z)-3-amino-2-[amino(methyl)amino]-3-(5-cyclohexyloxy-6-methyl-2-pyridinyl)prop-2-enyl]carbamate
PubChem CID166804132
Molecular FormulaC21H35N5O4
Molecular Weight421.54 g/mol
Exact Mass421.27
IUPAC Name3-methoxypropyl N-[(Z)-3-amino-2-[amino(methyl)amino]-3-(5-cyclohexyloxy-6-methyl-2-pyridinyl)prop-2-enyl]carbamate
SMILESCOCCCOC(=O)NC/C(=C(/N)c1ccc(OC2CCCCC2)c(C)n1)N(C)N
InChIInChI=1S/C21H35N5O4/c1-15-19(30-16-8-5-4-6-9-16)11-10-17(25-15)20(22)18(26(2)23)14-24-21(27)29-13-7-12-28-3/h10-11,16H,4-9,12-14,22-23H2,1-3H3,(H,24,27)/b20-18-
InChIKeyMEFFNGKHPZCDTB-ZZEZOPTASA-N
XLogP2.30
TPSA124.96 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.54
LogP ≤ 52.30
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

methyl N-[(Z)-3-amino-2-[amino(methyl)amino]-3-(5-cyclohexyloxy-6-methyl-2-pyridinyl)prop-2-enyl]carbamate
CID 166804155
butan-2-yl N-[(Z)-3-amino-2-[amino(methyl)amino]-3-(5-cyclohexyloxy-6-methyl-2-pyridinyl)prop-2-enyl]carbamate
CID 166804323
1-[(Z)-3-amino-2-[amino(methyl)amino]-3-(5-cyclohexyloxy-6-methyl-2-pyridinyl)prop-2-enyl]-3-(2-methylpropyl)urea
CID 166804318
3-[(Z)-3-amino-2-[amino(methyl)amino]-3-(5-cyclohexyloxy-6-methyl-2-pyridinyl)prop-2-enyl]-1-methyl-1-(3-methylbutan-2-yl)urea
CID 166804321
1-[(Z)-3-amino-2-[amino(methyl)amino]-3-(5-cyclohexyloxy-6-methyl-2-pyridinyl)prop-2-enyl]-3-(3-methylbutyl)urea
CID 166804370
3-[(Z)-3-amino-2-[amino(methyl)amino]-3-(5-cyclohexyloxy-6-methyl-2-pyridinyl)prop-2-enyl]-1-benzyl-1-methylurea
CID 166804141
3-[(Z)-3-amino-2-[amino(methyl)amino]-3-(5-cyclohexyloxy-6-methyl-2-pyridinyl)prop-2-enyl]-1-methyl-1-[(1S)-1-phenylethyl]urea
CID 166804406
[(Z)-3-amino-2-[amino(methyl)amino]-3-(5-cyclohexyloxy-6-methyl-2-pyridinyl)prop-2-enyl] N-(cyclobutylmethyl)carbamate;formic acid
CID 145423765
(Z)-5-amino-4-[amino(methyl)amino]-5-(5-cyclohexyloxy-6-methyl-2-pyridinyl)pent-4-en-1-ol
CID 154936315
(Z)-2-[amino(methyl)amino]-1-(5-cyclohexyloxy-6-methyl-2-pyridinyl)-3-[5-(2-methoxyethoxy)tetrazol-2-yl]prop-1-en-1-amine
CID 167298502
(Z)-2-[amino(methyl)amino]-1-(5-cyclohexyloxy-6-methyl-2-pyridinyl)-N'-[cyclopentylmethyl(methyl)amino]sulfanylprop-1-ene-1,3-diamine
CID 166804398
[(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 3-methoxypropyl N-[(Z)-3-amino-2-[amino(methyl)amino]-3-(5-cyclohexyloxy-6-methyl-2-pyridinyl)prop-2-enyl]carbamate?
The IUPAC name of 3-methoxypropyl N-[(Z)-3-amino-2-[amino(methyl)amino]-3-(5-cyclohexyloxy-6-methyl-2-pyridinyl)prop-2-enyl]carbamate (CID 166804132) is 3-methoxypropyl N-[(Z)-3-amino-2-[amino(methyl)amino]-3-(5-cyclohexyloxy-6-methyl-2-pyridinyl)prop-2-enyl]carbamate.
What is the SMILES notation for 3-methoxypropyl N-[(Z)-3-amino-2-[amino(methyl)amino]-3-(5-cyclohexyloxy-6-methyl-2-pyridinyl)prop-2-enyl]carbamate?
The canonical SMILES for 3-methoxypropyl N-[(Z)-3-amino-2-[amino(methyl)amino]-3-(5-cyclohexyloxy-6-methyl-2-pyridinyl)prop-2-enyl]carbamate is COCCCOC(=O)NC/C(=C(/N)c1ccc(OC2CCCCC2)c(C)n1)N(C)N.
What is the InChIKey of 3-methoxypropyl N-[(Z)-3-amino-2-[amino(methyl)amino]-3-(5-cyclohexyloxy-6-methyl-2-pyridinyl)prop-2-enyl]carbamate?
The InChIKey is MEFFNGKHPZCDTB-ZZEZOPTASA-N. The full InChI is InChI=1S/C21H35N5O4/c1-15-19(30-16-8-5-4-6-9-16)11-10-17(25-15)20(22)18(26(2)23)14-24-21(27)29-13-7-12-28-3/h10-11,16H,4-9,12-14,22-23H2,1-3H3,(H,24,27)/b20-18-.
What are the key properties of 3-methoxypropyl N-[(Z)-3-amino-2-[amino(methyl)amino]-3-(5-cyclohexyloxy-6-methyl-2-pyridinyl)prop-2-enyl]carbamate?
3-methoxypropyl N-[(Z)-3-amino-2-[amino(methyl)amino]-3-(5-cyclohexyloxy-6-methyl-2-pyridinyl)prop-2-enyl]carbamate has a molecular weight of 421.54 g/mol, XLogP of 2.30, 10 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methoxypropyl N-[(Z)-3-amino-2-[amino(methyl)amino]-3-(5-cyclohexyloxy-6-methyl-2-pyridinyl)prop-2-enyl]carbamate is sourced from PubChem (CID 166804132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).