3-amino-N-[[4-(azepan-1-ylmethyl)phenyl]methyl]butanamide

C18H29N3O — CID 119867293

IUPAC3-amino-N-[[4-(azepan-1-ylmethyl)phenyl]methyl]butanamide
SMILESCC(N)CC(=O)NCc1ccc(CN2CCCCCC2)cc1
InChIInChI=1S/C18H29N3O/c1-15(19)12-18(22)20-13-16-6-8-17(9-7-16)14-21-10-4-2-3-5-11-21/h6-9,15H,2-5,10-14,19H2,1H3,(H,20,22)
InChIKeyZZGOMAODFHYUAH-UHFFFAOYSA-N
MW303.45 g/mol
LogP2.42
Rot. Bonds6

About 3-amino-N-[[4-(azepan-1-ylmethyl)phenyl]methyl]butanamide

3-amino-N-[[4-(azepan-1-ylmethyl)phenyl]methyl]butanamide (PubChem CID 119867293) has the molecular formula C18H29N3O and a molecular weight of 303.45 g/mol. Its IUPAC name is 3-amino-N-[[4-(azepan-1-ylmethyl)phenyl]methyl]butanamide.

Molecular Properties

Compound Name3-amino-N-[[4-(azepan-1-ylmethyl)phenyl]methyl]butanamide
PubChem CID119867293
Molecular FormulaC18H29N3O
Molecular Weight303.45 g/mol
Exact Mass303.23
IUPAC Name3-amino-N-[[4-(azepan-1-ylmethyl)phenyl]methyl]butanamide
SMILESCC(N)CC(=O)NCc1ccc(CN2CCCCCC2)cc1
InChIInChI=1S/C18H29N3O/c1-15(19)12-18(22)20-13-16-6-8-17(9-7-16)14-21-10-4-2-3-5-11-21/h6-9,15H,2-5,10-14,19H2,1H3,(H,20,22)
InChIKeyZZGOMAODFHYUAH-UHFFFAOYSA-N
XLogP2.42
TPSA58.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.45
LogP ≤ 52.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-amino-N-[[4-[(4-methylpiperazin-1-yl)methyl]phenyl]methyl]butanamide
CID 119901440
4-amino-3-methoxy-N-[[4-(piperidin-1-ylmethyl)phenyl]methyl]butanamide;dihydrochloride
CID 120594872
N-[[4-(azepan-1-ylmethyl)phenyl]methyl]-2-(methylamino)acetamide
CID 120704106
(2S)-2-amino-N-[[4-(azepan-1-ylmethyl)phenyl]methyl]-3,3-dimethylbutanamide
CID 119867271
(2S)-2-amino-N-[[4-(piperidin-1-ylmethyl)phenyl]methyl]butanamide;dihydrochloride
CID 119836236
3-amino-N-[(4-hydroxyphenyl)methyl]butanamide
CID 114332164
4-amino-N-[[4-(azepan-1-ylmethyl)phenyl]methyl]butanamide;dihydrochloride
CID 119867300
4-(methylamino)-N-[[4-(piperidin-1-ylmethyl)phenyl]methyl]butanamide
CID 119836186
4-amino-N-[4-(azepan-1-ylmethyl)phenyl]pentanamide
CID 120565116
4-amino-N-[[4-[(4-hydroxypiperidin-1-yl)methyl]phenyl]methyl]pentanamide
CID 120565344
3-amino-N-[[3-(morpholin-4-ylmethyl)phenyl]methyl]butanamide;dihydrochloride
CID 119847390
3-amino-N-[[3-[(4-methylpiperidin-1-yl)methyl]phenyl]methyl]butanamide
CID 119867445

Frequently Asked Questions

What is the IUPAC name of 3-amino-N-[[4-(azepan-1-ylmethyl)phenyl]methyl]butanamide?
The IUPAC name of 3-amino-N-[[4-(azepan-1-ylmethyl)phenyl]methyl]butanamide (CID 119867293) is 3-amino-N-[[4-(azepan-1-ylmethyl)phenyl]methyl]butanamide.
What is the SMILES notation for 3-amino-N-[[4-(azepan-1-ylmethyl)phenyl]methyl]butanamide?
The canonical SMILES for 3-amino-N-[[4-(azepan-1-ylmethyl)phenyl]methyl]butanamide is CC(N)CC(=O)NCc1ccc(CN2CCCCCC2)cc1.
What is the InChIKey of 3-amino-N-[[4-(azepan-1-ylmethyl)phenyl]methyl]butanamide?
The InChIKey is ZZGOMAODFHYUAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H29N3O/c1-15(19)12-18(22)20-13-16-6-8-17(9-7-16)14-21-10-4-2-3-5-11-21/h6-9,15H,2-5,10-14,19H2,1H3,(H,20,22).
What are the key properties of 3-amino-N-[[4-(azepan-1-ylmethyl)phenyl]methyl]butanamide?
3-amino-N-[[4-(azepan-1-ylmethyl)phenyl]methyl]butanamide has a molecular weight of 303.45 g/mol, XLogP of 2.42, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-N-[[4-(azepan-1-ylmethyl)phenyl]methyl]butanamide is sourced from PubChem (CID 119867293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).