3-[1-(3-bromo-4-methoxyphenyl)ethylcarbamoylamino]-N-propan-2-ylcyclohexane-1-carboxamide

C20H30BrN3O3 — CID 86962735

IUPAC3-[1-(3-bromo-4-methoxyphenyl)ethylcarbamoylamino]-N-propan-2-ylcyclohexane-1-carboxamide
SMILESCOc1ccc(C(C)NC(=O)NC2CCCC(C(=O)NC(C)C)C2)cc1Br
InChIInChI=1S/C20H30BrN3O3/c1-12(2)22-19(25)15-6-5-7-16(10-15)24-20(26)23-13(3)14-8-9-18(27-4)17(21)11-14/h8-9,11-13,15-16H,5-7,10H2,1-4H3,(H,22,25)(H2,23,24,26)
InChIKeyACUYENKLVBCQJS-UHFFFAOYSA-N
MW440.38 g/mol
LogP3.90
Rot. Bonds6

About 3-[1-(3-bromo-4-methoxyphenyl)ethylcarbamoylamino]-N-propan-2-ylcyclohexane-1-carboxamide

3-[1-(3-bromo-4-methoxyphenyl)ethylcarbamoylamino]-N-propan-2-ylcyclohexane-1-carboxamide (PubChem CID 86962735) has the molecular formula C20H30BrN3O3 and a molecular weight of 440.38 g/mol. Its IUPAC name is 3-[1-(3-bromo-4-methoxyphenyl)ethylcarbamoylamino]-N-propan-2-ylcyclohexane-1-carboxamide.

Molecular Properties

Compound Name3-[1-(3-bromo-4-methoxyphenyl)ethylcarbamoylamino]-N-propan-2-ylcyclohexane-1-carboxamide
PubChem CID86962735
Molecular FormulaC20H30BrN3O3
Molecular Weight440.38 g/mol
Exact Mass439.15
IUPAC Name3-[1-(3-bromo-4-methoxyphenyl)ethylcarbamoylamino]-N-propan-2-ylcyclohexane-1-carboxamide
SMILESCOc1ccc(C(C)NC(=O)NC2CCCC(C(=O)NC(C)C)C2)cc1Br
InChIInChI=1S/C20H30BrN3O3/c1-12(2)22-19(25)15-6-5-7-16(10-15)24-20(26)23-13(3)14-8-9-18(27-4)17(21)11-14/h8-9,11-13,15-16H,5-7,10H2,1-4H3,(H,22,25)(H2,23,24,26)
InChIKeyACUYENKLVBCQJS-UHFFFAOYSA-N
XLogP3.90
TPSA79.46 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.38
LogP ≤ 53.90
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

9-amino-N-[1-(3-bromo-4-methoxyphenyl)ethyl]bicyclo[3.3.1]nonane-3-carboxamide
CID 120984029
N-[1-(3-bromo-4-methoxyphenyl)ethyl]-2-methylpiperidine-4-carboxamide
CID 106739144
1-cyclopentyl-3-[(1S)-1-(3-fluoro-4-methoxyphenyl)ethyl]urea
CID 38163692
1-cyclohexyl-3-[1-(3-fluoro-4-methoxyphenyl)ethyl]urea
CID 47010316
(2R)-2-[[(1S)-1-(3-bromo-4-methoxyphenyl)ethyl]amino]-N-(cyclohexylcarbamoyl)propanamide
CID 9001543
(2S)-N-[1-(3-bromo-4-methoxyphenyl)ethyl]piperidine-2-carboxamide;hydrochloride
CID 119694047
(2R)-N-[1-(3-bromo-4-methoxyphenyl)ethyl]piperidine-2-carboxamide;hydrochloride
CID 119694031
N-[1-(3-bromo-4-methoxyphenyl)ethyl]acetamide
CID 47119084
N-[1-(4-ethoxy-3-methoxyphenyl)ethyl]cyclobutanecarboxamide
CID 42958517
N-[1-(3-bromo-4-methoxyphenyl)ethyl]-4-methylcycloheptan-1-amine
CID 65079966
N-[1-(3-bromo-4-methoxyphenyl)ethyl]-2-(cyclopropylmethylamino)acetamide
CID 60866567
2-amino-N-[1-(3-bromo-4-methoxyphenyl)ethyl]acetamide
CID 43713382

Frequently Asked Questions

What is the IUPAC name of 3-[1-(3-bromo-4-methoxyphenyl)ethylcarbamoylamino]-N-propan-2-ylcyclohexane-1-carboxamide?
The IUPAC name of 3-[1-(3-bromo-4-methoxyphenyl)ethylcarbamoylamino]-N-propan-2-ylcyclohexane-1-carboxamide (CID 86962735) is 3-[1-(3-bromo-4-methoxyphenyl)ethylcarbamoylamino]-N-propan-2-ylcyclohexane-1-carboxamide.
What is the SMILES notation for 3-[1-(3-bromo-4-methoxyphenyl)ethylcarbamoylamino]-N-propan-2-ylcyclohexane-1-carboxamide?
The canonical SMILES for 3-[1-(3-bromo-4-methoxyphenyl)ethylcarbamoylamino]-N-propan-2-ylcyclohexane-1-carboxamide is COc1ccc(C(C)NC(=O)NC2CCCC(C(=O)NC(C)C)C2)cc1Br.
What is the InChIKey of 3-[1-(3-bromo-4-methoxyphenyl)ethylcarbamoylamino]-N-propan-2-ylcyclohexane-1-carboxamide?
The InChIKey is ACUYENKLVBCQJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30BrN3O3/c1-12(2)22-19(25)15-6-5-7-16(10-15)24-20(26)23-13(3)14-8-9-18(27-4)17(21)11-14/h8-9,11-13,15-16H,5-7,10H2,1-4H3,(H,22,25)(H2,23,24,26).
What are the key properties of 3-[1-(3-bromo-4-methoxyphenyl)ethylcarbamoylamino]-N-propan-2-ylcyclohexane-1-carboxamide?
3-[1-(3-bromo-4-methoxyphenyl)ethylcarbamoylamino]-N-propan-2-ylcyclohexane-1-carboxamide has a molecular weight of 440.38 g/mol, XLogP of 3.90, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(3-bromo-4-methoxyphenyl)ethylcarbamoylamino]-N-propan-2-ylcyclohexane-1-carboxamide is sourced from PubChem (CID 86962735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).