(2S)-2-[(1-benzylazepan-3-yl)methylcarbamoylamino]-N,N-dimethylpropanamide

C20H32N4O2 — CID 136582146

IUPAC(2S)-2-[(1-benzylazepan-3-yl)methylcarbamoylamino]-N,N-dimethylpropanamide
SMILESC[C@H](NC(=O)NCC1CCCCN(Cc2ccccc2)C1)C(=O)N(C)C
InChIInChI=1S/C20H32N4O2/c1-16(19(25)23(2)3)22-20(26)21-13-18-11-7-8-12-24(15-18)14-17-9-5-4-6-10-17/h4-6,9-10,16,18H,7-8,11-15H2,1-3H3,(H2,21,22,26)/t16-,18?/m0/s1
InChIKeyWPERFUBXEDIVMJ-ATNAJCNCSA-N
MW360.50 g/mol
LogP2.06
Rot. Bonds6

About (2S)-2-[(1-benzylazepan-3-yl)methylcarbamoylamino]-N,N-dimethylpropanamide

(2S)-2-[(1-benzylazepan-3-yl)methylcarbamoylamino]-N,N-dimethylpropanamide (PubChem CID 136582146) has the molecular formula C20H32N4O2 and a molecular weight of 360.50 g/mol. Its IUPAC name is (2S)-2-[(1-benzylazepan-3-yl)methylcarbamoylamino]-N,N-dimethylpropanamide.

Molecular Properties

Compound Name(2S)-2-[(1-benzylazepan-3-yl)methylcarbamoylamino]-N,N-dimethylpropanamide
PubChem CID136582146
Molecular FormulaC20H32N4O2
Molecular Weight360.50 g/mol
Exact Mass360.25
IUPAC Name(2S)-2-[(1-benzylazepan-3-yl)methylcarbamoylamino]-N,N-dimethylpropanamide
SMILESC[C@H](NC(=O)NCC1CCCCN(Cc2ccccc2)C1)C(=O)N(C)C
InChIInChI=1S/C20H32N4O2/c1-16(19(25)23(2)3)22-20(26)21-13-18-11-7-8-12-24(15-18)14-17-9-5-4-6-10-17/h4-6,9-10,16,18H,7-8,11-15H2,1-3H3,(H2,21,22,26)/t16-,18?/m0/s1
InChIKeyWPERFUBXEDIVMJ-ATNAJCNCSA-N
XLogP2.06
TPSA64.68 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.50
LogP ≤ 52.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

1-[[(3R)-1-benzylpiperidin-3-yl]methyl]-3-[(2R)-1-pyrazol-1-ylpropan-2-yl]urea
CID 52521591
N-[(1-benzylpiperidin-3-yl)methyl]acetamide
CID 10444612
1-[(1-benzylpiperidin-3-yl)methyl]-3-phenylurea
CID 47081886
tert-butyl N-[(1-benzylazepan-3-yl)methyl]carbamate
CID 130577903
N-[(1-benzylpyrrolidin-3-yl)methyl]propanamide
CID 56990100
N-[(1-benzylpiperidin-3-yl)methyl]-3-methylpiperidine-1-carboxamide
CID 60597786
1-[(1-benzylpiperidin-3-yl)methyl]-3-(2-methyl-2-piperidin-1-ylpropyl)urea
CID 47082340
2-amino-N-[[(3S)-1-benzylpiperidin-3-yl]methyl]acetamide
CID 96553013
N-[(1-benzylazepan-3-yl)methyl]-2-(3-methyl-2,5-dioxoimidazolidin-1-yl)acetamide
CID 136543832
(2S)-N-[[(3R)-1-benzylpiperidin-3-yl]methyl]-2-hydroxy-2-phenylacetamide
CID 98848393
1-[[1-[(2-fluorophenyl)methyl]piperidin-3-yl]methyl]-3-propan-2-ylurea
CID 56743428
N-[(1-benzylpiperidin-3-yl)methyl]cyclohex-3-ene-1-carboxamide
CID 47082202

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(1-benzylazepan-3-yl)methylcarbamoylamino]-N,N-dimethylpropanamide?
The IUPAC name of (2S)-2-[(1-benzylazepan-3-yl)methylcarbamoylamino]-N,N-dimethylpropanamide (CID 136582146) is (2S)-2-[(1-benzylazepan-3-yl)methylcarbamoylamino]-N,N-dimethylpropanamide.
What is the SMILES notation for (2S)-2-[(1-benzylazepan-3-yl)methylcarbamoylamino]-N,N-dimethylpropanamide?
The canonical SMILES for (2S)-2-[(1-benzylazepan-3-yl)methylcarbamoylamino]-N,N-dimethylpropanamide is C[C@H](NC(=O)NCC1CCCCN(Cc2ccccc2)C1)C(=O)N(C)C.
What is the InChIKey of (2S)-2-[(1-benzylazepan-3-yl)methylcarbamoylamino]-N,N-dimethylpropanamide?
The InChIKey is WPERFUBXEDIVMJ-ATNAJCNCSA-N. The full InChI is InChI=1S/C20H32N4O2/c1-16(19(25)23(2)3)22-20(26)21-13-18-11-7-8-12-24(15-18)14-17-9-5-4-6-10-17/h4-6,9-10,16,18H,7-8,11-15H2,1-3H3,(H2,21,22,26)/t16-,18?/m0/s1.
What are the key properties of (2S)-2-[(1-benzylazepan-3-yl)methylcarbamoylamino]-N,N-dimethylpropanamide?
(2S)-2-[(1-benzylazepan-3-yl)methylcarbamoylamino]-N,N-dimethylpropanamide has a molecular weight of 360.50 g/mol, XLogP of 2.06, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(1-benzylazepan-3-yl)methylcarbamoylamino]-N,N-dimethylpropanamide is sourced from PubChem (CID 136582146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).