2-[benzyl(methyl)amino]-1-(4-methylazepan-1-yl)butan-1-one

C19H30N2O — CID 119040518

IUPAC2-[benzyl(methyl)amino]-1-(4-methylazepan-1-yl)butan-1-one
SMILESCCC(C(=O)N1CCCC(C)CC1)N(C)Cc1ccccc1
InChIInChI=1S/C19H30N2O/c1-4-18(20(3)15-17-10-6-5-7-11-17)19(22)21-13-8-9-16(2)12-14-21/h5-7,10-11,16,18H,4,8-9,12-15H2,1-3H3
InChIKeyFNQHQBXDKHTKCX-UHFFFAOYSA-N
MW302.46 g/mol
LogP3.55
Rot. Bonds5

About 2-[benzyl(methyl)amino]-1-(4-methylazepan-1-yl)butan-1-one

2-[benzyl(methyl)amino]-1-(4-methylazepan-1-yl)butan-1-one (PubChem CID 119040518) has the molecular formula C19H30N2O and a molecular weight of 302.46 g/mol. Its IUPAC name is 2-[benzyl(methyl)amino]-1-(4-methylazepan-1-yl)butan-1-one.

Molecular Properties

Compound Name2-[benzyl(methyl)amino]-1-(4-methylazepan-1-yl)butan-1-one
PubChem CID119040518
Molecular FormulaC19H30N2O
Molecular Weight302.46 g/mol
Exact Mass302.24
IUPAC Name2-[benzyl(methyl)amino]-1-(4-methylazepan-1-yl)butan-1-one
SMILESCCC(C(=O)N1CCCC(C)CC1)N(C)Cc1ccccc1
InChIInChI=1S/C19H30N2O/c1-4-18(20(3)15-17-10-6-5-7-11-17)19(22)21-13-8-9-16(2)12-14-21/h5-7,10-11,16,18H,4,8-9,12-15H2,1-3H3
InChIKeyFNQHQBXDKHTKCX-UHFFFAOYSA-N
XLogP3.55
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.46
LogP ≤ 53.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

3-[benzyl(methyl)amino]-1-(4-methylpiperidin-1-yl)propan-1-one
CID 109014307
2-[[(4R)-1-[(2S)-2-[benzyl(methyl)amino]propanoyl]azepan-4-yl]-methylamino]acetic acid
CID 129476372
2-[benzyl(methyl)amino]-1-piperidin-1-ylpropan-1-one
CID 78786454
(2R)-2-benzylsulfanyl-1-(4-methylpiperidin-1-yl)propan-1-one
CID 92662149
2-methyl-1-(3-methylpiperidin-1-yl)-3-phenylpropan-1-one
CID 110355924
N-benzyl-N-[3-(4-methylpiperidin-1-yl)-3-oxopropyl]acetamide
CID 113118190
2-[(3-methoxyphenyl)methyl-methylamino]-1-(4-methylpiperidin-1-yl)propan-1-one
CID 78787759
N-methyl-N-[1-(2-methylpyrrolidin-1-yl)-1-oxobutan-2-yl]-2-phenylacetamide
CID 54257234
N-[1-(dimethylamino)-3-phenylpropan-2-yl]-3-methylpiperidine-1-carboxamide
CID 60547159
3-(N-benzylanilino)-1-(3-methylpiperidin-1-yl)propan-1-one
CID 109032883
(2S)-2-amino-1-[4-[[benzyl(methyl)amino]methyl]piperidin-1-yl]butan-1-one
CID 119875253
N-benzyl-N-methyl-2-(4-methylpiperidin-1-yl)propanamide
CID 134062840

Frequently Asked Questions

What is the IUPAC name of 2-[benzyl(methyl)amino]-1-(4-methylazepan-1-yl)butan-1-one?
The IUPAC name of 2-[benzyl(methyl)amino]-1-(4-methylazepan-1-yl)butan-1-one (CID 119040518) is 2-[benzyl(methyl)amino]-1-(4-methylazepan-1-yl)butan-1-one.
What is the SMILES notation for 2-[benzyl(methyl)amino]-1-(4-methylazepan-1-yl)butan-1-one?
The canonical SMILES for 2-[benzyl(methyl)amino]-1-(4-methylazepan-1-yl)butan-1-one is CCC(C(=O)N1CCCC(C)CC1)N(C)Cc1ccccc1.
What is the InChIKey of 2-[benzyl(methyl)amino]-1-(4-methylazepan-1-yl)butan-1-one?
The InChIKey is FNQHQBXDKHTKCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H30N2O/c1-4-18(20(3)15-17-10-6-5-7-11-17)19(22)21-13-8-9-16(2)12-14-21/h5-7,10-11,16,18H,4,8-9,12-15H2,1-3H3.
What are the key properties of 2-[benzyl(methyl)amino]-1-(4-methylazepan-1-yl)butan-1-one?
2-[benzyl(methyl)amino]-1-(4-methylazepan-1-yl)butan-1-one has a molecular weight of 302.46 g/mol, XLogP of 3.55, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[benzyl(methyl)amino]-1-(4-methylazepan-1-yl)butan-1-one is sourced from PubChem (CID 119040518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).