N-[4-[(2-bromophenyl)methyl-methylamino]-4-oxobutyl]cyclopropanecarboxamide

C16H21BrN2O2 — CID 46429667

IUPACN-[4-[(2-bromophenyl)methyl-methylamino]-4-oxobutyl]cyclopropanecarboxamide
SMILESCN(Cc1ccccc1Br)C(=O)CCCNC(=O)C1CC1
InChIInChI=1S/C16H21BrN2O2/c1-19(11-13-5-2-3-6-14(13)17)15(20)7-4-10-18-16(21)12-8-9-12/h2-3,5-6,12H,4,7-11H2,1H3,(H,18,21)
InChIKeyBYBHYIKEUBFFPI-UHFFFAOYSA-N
MW353.26 g/mol
LogP2.71
Rot. Bonds7

About N-[4-[(2-bromophenyl)methyl-methylamino]-4-oxobutyl]cyclopropanecarboxamide

N-[4-[(2-bromophenyl)methyl-methylamino]-4-oxobutyl]cyclopropanecarboxamide (PubChem CID 46429667) has the molecular formula C16H21BrN2O2 and a molecular weight of 353.26 g/mol. Its IUPAC name is N-[4-[(2-bromophenyl)methyl-methylamino]-4-oxobutyl]cyclopropanecarboxamide.

Molecular Properties

Compound NameN-[4-[(2-bromophenyl)methyl-methylamino]-4-oxobutyl]cyclopropanecarboxamide
PubChem CID46429667
Molecular FormulaC16H21BrN2O2
Molecular Weight353.26 g/mol
Exact Mass352.08
IUPAC NameN-[4-[(2-bromophenyl)methyl-methylamino]-4-oxobutyl]cyclopropanecarboxamide
SMILESCN(Cc1ccccc1Br)C(=O)CCCNC(=O)C1CC1
InChIInChI=1S/C16H21BrN2O2/c1-19(11-13-5-2-3-6-14(13)17)15(20)7-4-10-18-16(21)12-8-9-12/h2-3,5-6,12H,4,7-11H2,1H3,(H,18,21)
InChIKeyBYBHYIKEUBFFPI-UHFFFAOYSA-N
XLogP2.71
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.26
LogP ≤ 52.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-[3-[(2-bromophenyl)methyl-methylamino]-3-oxopropyl]piperidine-4-carboxamide
CID 119321926
N-[(2-bromophenyl)methyl]-N-methyl-4-(methylamino)butanamide
CID 54869193
N-[2-[[[(2-bromophenyl)methyl-methylamino]-(ethylamino)methylidene]amino]ethyl]cyclopropanecarboxamide
CID 111276053
N-[(2-bromophenyl)methyl]-4-hydroxy-N-methylbutanamide
CID 79204909
N-[(2-bromophenyl)methyl]-4-ethoxy-N-methylbutanamide
CID 112728025
N-[(2-bromophenyl)methyl]-3-[[N'-(cyclobutylmethyl)carbamimidoyl]amino]-N-methylpropanamide
CID 111808102
N-[(2-bromophenyl)methyl]-N-methylheptanamide
CID 113221232
3-(2-bromophenyl)-N-[(2-bromophenyl)methyl]-N-methylpropanamide
CID 55833713
N-[(2-bromophenyl)methyl]-2-hydroxy-N-methylacetamide
CID 16769580
N-[(2-bromophenyl)methyl]-N-methyl-3-(thian-4-ylamino)propanamide
CID 119128773
N-[(2-bromophenyl)methyl]-2-(cyclopentylamino)-N-methylacetamide
CID 60647343
N-[(2-bromophenyl)methyl]-3-[[N-[3-(cyclopropylmethoxy)propyl]-N'-methylcarbamimidoyl]amino]-N-methylpropanamide
CID 111768171

Frequently Asked Questions

What is the IUPAC name of N-[4-[(2-bromophenyl)methyl-methylamino]-4-oxobutyl]cyclopropanecarboxamide?
The IUPAC name of N-[4-[(2-bromophenyl)methyl-methylamino]-4-oxobutyl]cyclopropanecarboxamide (CID 46429667) is N-[4-[(2-bromophenyl)methyl-methylamino]-4-oxobutyl]cyclopropanecarboxamide.
What is the SMILES notation for N-[4-[(2-bromophenyl)methyl-methylamino]-4-oxobutyl]cyclopropanecarboxamide?
The canonical SMILES for N-[4-[(2-bromophenyl)methyl-methylamino]-4-oxobutyl]cyclopropanecarboxamide is CN(Cc1ccccc1Br)C(=O)CCCNC(=O)C1CC1.
What is the InChIKey of N-[4-[(2-bromophenyl)methyl-methylamino]-4-oxobutyl]cyclopropanecarboxamide?
The InChIKey is BYBHYIKEUBFFPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21BrN2O2/c1-19(11-13-5-2-3-6-14(13)17)15(20)7-4-10-18-16(21)12-8-9-12/h2-3,5-6,12H,4,7-11H2,1H3,(H,18,21).
What are the key properties of N-[4-[(2-bromophenyl)methyl-methylamino]-4-oxobutyl]cyclopropanecarboxamide?
N-[4-[(2-bromophenyl)methyl-methylamino]-4-oxobutyl]cyclopropanecarboxamide has a molecular weight of 353.26 g/mol, XLogP of 2.71, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[(2-bromophenyl)methyl-methylamino]-4-oxobutyl]cyclopropanecarboxamide is sourced from PubChem (CID 46429667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).