N-[1-(3-bromophenyl)-2-hydroxyethyl]-3-(cyclopropanecarbonylamino)-N-methylbenzamide

C20H21BrN2O3 — CID 75398223

IUPACN-[1-(3-bromophenyl)-2-hydroxyethyl]-3-(cyclopropanecarbonylamino)-N-methylbenzamide
SMILESCN(C(=O)c1cccc(NC(=O)C2CC2)c1)C(CO)c1cccc(Br)c1
InChIInChI=1S/C20H21BrN2O3/c1-23(18(12-24)14-4-2-6-16(21)10-14)20(26)15-5-3-7-17(11-15)22-19(25)13-8-9-13/h2-7,10-11,13,18,24H,8-9,12H2,1H3,(H,22,25)
InChIKeyMURXGMSXJNTGGK-UHFFFAOYSA-N
MW417.30 g/mol
LogP3.60
Rot. Bonds6

About N-[1-(3-bromophenyl)-2-hydroxyethyl]-3-(cyclopropanecarbonylamino)-N-methylbenzamide

N-[1-(3-bromophenyl)-2-hydroxyethyl]-3-(cyclopropanecarbonylamino)-N-methylbenzamide (PubChem CID 75398223) has the molecular formula C20H21BrN2O3 and a molecular weight of 417.30 g/mol. Its IUPAC name is N-[1-(3-bromophenyl)-2-hydroxyethyl]-3-(cyclopropanecarbonylamino)-N-methylbenzamide.

Molecular Properties

Compound NameN-[1-(3-bromophenyl)-2-hydroxyethyl]-3-(cyclopropanecarbonylamino)-N-methylbenzamide
PubChem CID75398223
Molecular FormulaC20H21BrN2O3
Molecular Weight417.30 g/mol
Exact Mass416.07
IUPAC NameN-[1-(3-bromophenyl)-2-hydroxyethyl]-3-(cyclopropanecarbonylamino)-N-methylbenzamide
SMILESCN(C(=O)c1cccc(NC(=O)C2CC2)c1)C(CO)c1cccc(Br)c1
InChIInChI=1S/C20H21BrN2O3/c1-23(18(12-24)14-4-2-6-16(21)10-14)20(26)15-5-3-7-17(11-15)22-19(25)13-8-9-13/h2-7,10-11,13,18,24H,8-9,12H2,1H3,(H,22,25)
InChIKeyMURXGMSXJNTGGK-UHFFFAOYSA-N
XLogP3.60
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.30
LogP ≤ 53.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

1-N,4-N-bis[3-(diethylcarbamoyl)phenyl]cyclohexane-1,4-dicarboxamide
CID 17195088
N-(3-bromophenyl)-3-(cyclopropanecarbonylamino)benzamide
CID 35436954
3-(cyclopentanecarbonylamino)-N,N-dimethylbenzamide
CID 29331430
3-(cyclohexanecarbonylamino)-N,N-dimethylbenzamide
CID 17231797
3-(cyclopropanecarbonylamino)-N-[2-(diethylamino)-2-phenylethyl]benzamide
CID 51151148
1-N,4-N-bis[3-(methylcarbamoyl)phenyl]cyclohexane-1,4-dicarboxamide
CID 17233453
N-[3-(dimethylcarbamoyl)phenyl]piperidine-4-carboxamide
CID 43709947
N-(3-amino-4-methylpentyl)-3-(cyclopropanecarbonylamino)-N-methylbenzamide
CID 119659590
3-(cyclopropanecarbonylamino)-N-(2-methylpropyl)benzamide
CID 40603945
4-N-(3-acetylphenyl)-1-N-(3-methylphenyl)cyclohexane-1,4-dicarboxamide
CID 109150441
methyl 4-[[3-(cyclopropanecarbonylamino)benzoyl]-methylamino]butanoate
CID 39491124
3-(cyclopropanecarbonylamino)-N-prop-2-ynylbenzamide
CID 30600577

Frequently Asked Questions

What is the IUPAC name of N-[1-(3-bromophenyl)-2-hydroxyethyl]-3-(cyclopropanecarbonylamino)-N-methylbenzamide?
The IUPAC name of N-[1-(3-bromophenyl)-2-hydroxyethyl]-3-(cyclopropanecarbonylamino)-N-methylbenzamide (CID 75398223) is N-[1-(3-bromophenyl)-2-hydroxyethyl]-3-(cyclopropanecarbonylamino)-N-methylbenzamide.
What is the SMILES notation for N-[1-(3-bromophenyl)-2-hydroxyethyl]-3-(cyclopropanecarbonylamino)-N-methylbenzamide?
The canonical SMILES for N-[1-(3-bromophenyl)-2-hydroxyethyl]-3-(cyclopropanecarbonylamino)-N-methylbenzamide is CN(C(=O)c1cccc(NC(=O)C2CC2)c1)C(CO)c1cccc(Br)c1.
What is the InChIKey of N-[1-(3-bromophenyl)-2-hydroxyethyl]-3-(cyclopropanecarbonylamino)-N-methylbenzamide?
The InChIKey is MURXGMSXJNTGGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21BrN2O3/c1-23(18(12-24)14-4-2-6-16(21)10-14)20(26)15-5-3-7-17(11-15)22-19(25)13-8-9-13/h2-7,10-11,13,18,24H,8-9,12H2,1H3,(H,22,25).
What are the key properties of N-[1-(3-bromophenyl)-2-hydroxyethyl]-3-(cyclopropanecarbonylamino)-N-methylbenzamide?
N-[1-(3-bromophenyl)-2-hydroxyethyl]-3-(cyclopropanecarbonylamino)-N-methylbenzamide has a molecular weight of 417.30 g/mol, XLogP of 3.60, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(3-bromophenyl)-2-hydroxyethyl]-3-(cyclopropanecarbonylamino)-N-methylbenzamide is sourced from PubChem (CID 75398223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).