(4-prop-2-enylcyclohexyl)methyl N-[2-methyl-5-[(4-prop-2-enylcyclohexyl)methoxycarbonylamino]phenyl]carbamate

C29H42N2O4 — CID 146341802

IUPAC(4-prop-2-enylcyclohexyl)methyl N-[2-methyl-5-[(4-prop-2-enylcyclohexyl)methoxycarbonylamino]phenyl]carbamate
SMILESC=CCC1CCC(COC(=O)Nc2ccc(C)c(NC(=O)OCC3CCC(CC=C)CC3)c2)CC1
InChIInChI=1S/C29H42N2O4/c1-4-6-22-9-13-24(14-10-22)19-34-28(32)30-26-17-8-21(3)27(18-26)31-29(33)35-20-25-15-11-23(7-5-2)12-16-25/h4-5,8,17-18,22-25H,1-2,6-7,9-16,19-20H2,3H3,(H,30,32)(H,31,33)
InChIKeyUBQHKKIKFSMBLD-UHFFFAOYSA-N
MW482.67 g/mol
LogP7.86
Rot. Bonds10

About (4-prop-2-enylcyclohexyl)methyl N-[2-methyl-5-[(4-prop-2-enylcyclohexyl)methoxycarbonylamino]phenyl]carbamate

(4-prop-2-enylcyclohexyl)methyl N-[2-methyl-5-[(4-prop-2-enylcyclohexyl)methoxycarbonylamino]phenyl]carbamate (PubChem CID 146341802) has the molecular formula C29H42N2O4 and a molecular weight of 482.67 g/mol. Its IUPAC name is (4-prop-2-enylcyclohexyl)methyl N-[2-methyl-5-[(4-prop-2-enylcyclohexyl)methoxycarbonylamino]phenyl]carbamate.

Molecular Properties

Compound Name(4-prop-2-enylcyclohexyl)methyl N-[2-methyl-5-[(4-prop-2-enylcyclohexyl)methoxycarbonylamino]phenyl]carbamate
PubChem CID146341802
Molecular FormulaC29H42N2O4
Molecular Weight482.67 g/mol
Exact Mass482.31
IUPAC Name(4-prop-2-enylcyclohexyl)methyl N-[2-methyl-5-[(4-prop-2-enylcyclohexyl)methoxycarbonylamino]phenyl]carbamate
SMILESC=CCC1CCC(COC(=O)Nc2ccc(C)c(NC(=O)OCC3CCC(CC=C)CC3)c2)CC1
InChIInChI=1S/C29H42N2O4/c1-4-6-22-9-13-24(14-10-22)19-34-28(32)30-26-17-8-21(3)27(18-26)31-29(33)35-20-25-15-11-23(7-5-2)12-16-25/h4-5,8,17-18,22-25H,1-2,6-7,9-16,19-20H2,3H3,(H,30,32)(H,31,33)
InChIKeyUBQHKKIKFSMBLD-UHFFFAOYSA-N
XLogP7.86
TPSA76.66 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500482.67
LogP ≤ 57.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

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(2-sulfanylidene-1,3-oxathiolan-5-yl)methyl N-[2-methyl-5-[(2-sulfanylidene-1,3-oxathiolan-5-yl)methoxycarbonylamino]phenyl]carbamate
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2-methylbut-3-enyl N-[5-(but-3-enoxycarbonylamino)-2-methylphenyl]carbamate
CID 59049064
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(3-methyloxetan-3-yl)methyl N-[2-methyl-5-[(3-methyloxetan-3-yl)methoxycarbonylamino]phenyl]carbamate
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CID 155621806
2-azidoethyl N-[3-(2-azidoethoxycarbonylamino)-4-methylphenyl]carbamate
CID 90222016
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Frequently Asked Questions

What is the IUPAC name of (4-prop-2-enylcyclohexyl)methyl N-[2-methyl-5-[(4-prop-2-enylcyclohexyl)methoxycarbonylamino]phenyl]carbamate?
The IUPAC name of (4-prop-2-enylcyclohexyl)methyl N-[2-methyl-5-[(4-prop-2-enylcyclohexyl)methoxycarbonylamino]phenyl]carbamate (CID 146341802) is (4-prop-2-enylcyclohexyl)methyl N-[2-methyl-5-[(4-prop-2-enylcyclohexyl)methoxycarbonylamino]phenyl]carbamate.
What is the SMILES notation for (4-prop-2-enylcyclohexyl)methyl N-[2-methyl-5-[(4-prop-2-enylcyclohexyl)methoxycarbonylamino]phenyl]carbamate?
The canonical SMILES for (4-prop-2-enylcyclohexyl)methyl N-[2-methyl-5-[(4-prop-2-enylcyclohexyl)methoxycarbonylamino]phenyl]carbamate is C=CCC1CCC(COC(=O)Nc2ccc(C)c(NC(=O)OCC3CCC(CC=C)CC3)c2)CC1.
What is the InChIKey of (4-prop-2-enylcyclohexyl)methyl N-[2-methyl-5-[(4-prop-2-enylcyclohexyl)methoxycarbonylamino]phenyl]carbamate?
The InChIKey is UBQHKKIKFSMBLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H42N2O4/c1-4-6-22-9-13-24(14-10-22)19-34-28(32)30-26-17-8-21(3)27(18-26)31-29(33)35-20-25-15-11-23(7-5-2)12-16-25/h4-5,8,17-18,22-25H,1-2,6-7,9-16,19-20H2,3H3,(H,30,32)(H,31,33).
What are the key properties of (4-prop-2-enylcyclohexyl)methyl N-[2-methyl-5-[(4-prop-2-enylcyclohexyl)methoxycarbonylamino]phenyl]carbamate?
(4-prop-2-enylcyclohexyl)methyl N-[2-methyl-5-[(4-prop-2-enylcyclohexyl)methoxycarbonylamino]phenyl]carbamate has a molecular weight of 482.67 g/mol, XLogP of 7.86, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-prop-2-enylcyclohexyl)methyl N-[2-methyl-5-[(4-prop-2-enylcyclohexyl)methoxycarbonylamino]phenyl]carbamate is sourced from PubChem (CID 146341802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).