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

C21H35N5O3 — CID 166804323

IUPACbutan-2-yl N-[(Z)-3-amino-2-[amino(methyl)amino]-3-(5-cyclohexyloxy-6-methyl-2-pyridinyl)prop-2-enyl]carbamate
SMILESCCC(C)OC(=O)NC/C(=C(/N)c1ccc(OC2CCCCC2)c(C)n1)N(C)N
InChIInChI=1S/C21H35N5O3/c1-5-14(2)28-21(27)24-13-18(26(4)23)20(22)17-11-12-19(15(3)25-17)29-16-9-7-6-8-10-16/h11-12,14,16H,5-10,13,22-23H2,1-4H3,(H,24,27)/b20-18-
InChIKeyTYRAQYXMDMOVPV-ZZEZOPTASA-N
MW405.54 g/mol
LogP3.06
Rot. Bonds8

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

butan-2-yl N-[(Z)-3-amino-2-[amino(methyl)amino]-3-(5-cyclohexyloxy-6-methyl-2-pyridinyl)prop-2-enyl]carbamate (PubChem CID 166804323) has the molecular formula C21H35N5O3 and a molecular weight of 405.54 g/mol. Its IUPAC name is butan-2-yl N-[(Z)-3-amino-2-[amino(methyl)amino]-3-(5-cyclohexyloxy-6-methyl-2-pyridinyl)prop-2-enyl]carbamate.

Molecular Properties

Compound Namebutan-2-yl N-[(Z)-3-amino-2-[amino(methyl)amino]-3-(5-cyclohexyloxy-6-methyl-2-pyridinyl)prop-2-enyl]carbamate
PubChem CID166804323
Molecular FormulaC21H35N5O3
Molecular Weight405.54 g/mol
Exact Mass405.27
IUPAC Namebutan-2-yl N-[(Z)-3-amino-2-[amino(methyl)amino]-3-(5-cyclohexyloxy-6-methyl-2-pyridinyl)prop-2-enyl]carbamate
SMILESCCC(C)OC(=O)NC/C(=C(/N)c1ccc(OC2CCCCC2)c(C)n1)N(C)N
InChIInChI=1S/C21H35N5O3/c1-5-14(2)28-21(27)24-13-18(26(4)23)20(22)17-11-12-19(15(3)25-17)29-16-9-7-6-8-10-16/h11-12,14,16H,5-10,13,22-23H2,1-4H3,(H,24,27)/b20-18-
InChIKeyTYRAQYXMDMOVPV-ZZEZOPTASA-N
XLogP3.06
TPSA115.73 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.54
LogP ≤ 53.06
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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

methyl N-[(Z)-3-amino-2-[amino(methyl)amino]-3-(5-cyclohexyloxy-6-methyl-2-pyridinyl)prop-2-enyl]carbamate
CID 166804155
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-methoxypropyl N-[(Z)-3-amino-2-[amino(methyl)amino]-3-(5-cyclohexyloxy-6-methyl-2-pyridinyl)prop-2-enyl]carbamate
CID 166804132
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
3-[(Z)-3-amino-2-[amino(methyl)amino]-3-(5-cyclohexyloxy-6-methyl-2-pyridinyl)prop-2-enyl]-1-benzyl-1-methylurea
CID 166804141
[(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
[(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)-2-[amino(methyl)amino]-1-(5-cyclohexyloxy-6-methyl-2-pyridinyl)-N'-[3-(2-methylpropyl)-1,2,4-thiadiazol-5-yl]prop-1-ene-1,3-diamine
CID 167298433
(Z)-2-[amino(methyl)amino]-1-(5-cyclohexyloxy-6-methyl-2-pyridinyl)-N'-(3-propan-2-yl-1,2-oxazol-5-yl)prop-1-ene-1,3-diamine
CID 167298794
(Z)-2-[amino(methyl)amino]-1-(5-cyclohexyloxy-6-methyl-2-pyridinyl)-N'-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)prop-1-ene-1,3-diamine
CID 167298312

Frequently Asked Questions

What is the IUPAC name of butan-2-yl N-[(Z)-3-amino-2-[amino(methyl)amino]-3-(5-cyclohexyloxy-6-methyl-2-pyridinyl)prop-2-enyl]carbamate?
The IUPAC name of butan-2-yl N-[(Z)-3-amino-2-[amino(methyl)amino]-3-(5-cyclohexyloxy-6-methyl-2-pyridinyl)prop-2-enyl]carbamate (CID 166804323) is butan-2-yl 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 butan-2-yl N-[(Z)-3-amino-2-[amino(methyl)amino]-3-(5-cyclohexyloxy-6-methyl-2-pyridinyl)prop-2-enyl]carbamate?
The canonical SMILES for butan-2-yl N-[(Z)-3-amino-2-[amino(methyl)amino]-3-(5-cyclohexyloxy-6-methyl-2-pyridinyl)prop-2-enyl]carbamate is CCC(C)OC(=O)NC/C(=C(/N)c1ccc(OC2CCCCC2)c(C)n1)N(C)N.
What is the InChIKey of butan-2-yl N-[(Z)-3-amino-2-[amino(methyl)amino]-3-(5-cyclohexyloxy-6-methyl-2-pyridinyl)prop-2-enyl]carbamate?
The InChIKey is TYRAQYXMDMOVPV-ZZEZOPTASA-N. The full InChI is InChI=1S/C21H35N5O3/c1-5-14(2)28-21(27)24-13-18(26(4)23)20(22)17-11-12-19(15(3)25-17)29-16-9-7-6-8-10-16/h11-12,14,16H,5-10,13,22-23H2,1-4H3,(H,24,27)/b20-18-.
What are the key properties of butan-2-yl N-[(Z)-3-amino-2-[amino(methyl)amino]-3-(5-cyclohexyloxy-6-methyl-2-pyridinyl)prop-2-enyl]carbamate?
butan-2-yl N-[(Z)-3-amino-2-[amino(methyl)amino]-3-(5-cyclohexyloxy-6-methyl-2-pyridinyl)prop-2-enyl]carbamate has a molecular weight of 405.54 g/mol, XLogP of 3.06, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for butan-2-yl N-[(Z)-3-amino-2-[amino(methyl)amino]-3-(5-cyclohexyloxy-6-methyl-2-pyridinyl)prop-2-enyl]carbamate is sourced from PubChem (CID 166804323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).