1-(2-bromoanilino)-4-methoxycyclohexane-1-carboxamide

C14H19BrN2O2 — CID 113414494

IUPAC1-(2-bromoanilino)-4-methoxycyclohexane-1-carboxamide
SMILESCOC1CCC(Nc2ccccc2Br)(C(N)=O)CC1
InChIInChI=1S/C14H19BrN2O2/c1-19-10-6-8-14(9-7-10,13(16)18)17-12-5-3-2-4-11(12)15/h2-5,10,17H,6-9H2,1H3,(H2,16,18)
InChIKeyZHQWPTDLNAYFEC-UHFFFAOYSA-N
MW327.22 g/mol
LogP2.67
Rot. Bonds4

About 1-(2-bromoanilino)-4-methoxycyclohexane-1-carboxamide

1-(2-bromoanilino)-4-methoxycyclohexane-1-carboxamide (PubChem CID 113414494) has the molecular formula C14H19BrN2O2 and a molecular weight of 327.22 g/mol. Its IUPAC name is 1-(2-bromoanilino)-4-methoxycyclohexane-1-carboxamide.

Molecular Properties

Compound Name1-(2-bromoanilino)-4-methoxycyclohexane-1-carboxamide
PubChem CID113414494
Molecular FormulaC14H19BrN2O2
Molecular Weight327.22 g/mol
Exact Mass326.06
IUPAC Name1-(2-bromoanilino)-4-methoxycyclohexane-1-carboxamide
SMILESCOC1CCC(Nc2ccccc2Br)(C(N)=O)CC1
InChIInChI=1S/C14H19BrN2O2/c1-19-10-6-8-14(9-7-10,13(16)18)17-12-5-3-2-4-11(12)15/h2-5,10,17H,6-9H2,1H3,(H2,16,18)
InChIKeyZHQWPTDLNAYFEC-UHFFFAOYSA-N
XLogP2.67
TPSA64.35 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.22
LogP ≤ 52.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(2-bromoanilino)-4-methoxycyclohexane-1-carboxamide?
The IUPAC name of 1-(2-bromoanilino)-4-methoxycyclohexane-1-carboxamide (CID 113414494) is 1-(2-bromoanilino)-4-methoxycyclohexane-1-carboxamide.
What is the SMILES notation for 1-(2-bromoanilino)-4-methoxycyclohexane-1-carboxamide?
The canonical SMILES for 1-(2-bromoanilino)-4-methoxycyclohexane-1-carboxamide is COC1CCC(Nc2ccccc2Br)(C(N)=O)CC1.
What is the InChIKey of 1-(2-bromoanilino)-4-methoxycyclohexane-1-carboxamide?
The InChIKey is ZHQWPTDLNAYFEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19BrN2O2/c1-19-10-6-8-14(9-7-10,13(16)18)17-12-5-3-2-4-11(12)15/h2-5,10,17H,6-9H2,1H3,(H2,16,18).
What are the key properties of 1-(2-bromoanilino)-4-methoxycyclohexane-1-carboxamide?
1-(2-bromoanilino)-4-methoxycyclohexane-1-carboxamide has a molecular weight of 327.22 g/mol, XLogP of 2.67, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-bromoanilino)-4-methoxycyclohexane-1-carboxamide is sourced from PubChem (CID 113414494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).