N-[[3-(azepan-1-ylmethyl)phenyl]methyl]-N',N'-dipropylpentanediamide

C25H41N3O2 — CID 56545515

IUPACN-[[3-(azepan-1-ylmethyl)phenyl]methyl]-N',N'-dipropylpentanediamide
SMILESCCCN(CCC)C(=O)CCCC(=O)NCc1cccc(CN2CCCCCC2)c1
InChIInChI=1S/C25H41N3O2/c1-3-15-28(16-4-2)25(30)14-10-13-24(29)26-20-22-11-9-12-23(19-22)21-27-17-7-5-6-8-18-27/h9,11-12,19H,3-8,10,13-18,20-21H2,1-2H3,(H,26,29)
InChIKeyHYLQXPIHWNCBGX-UHFFFAOYSA-N
MW415.62 g/mol
LogP4.50
Rot. Bonds12

About N-[[3-(azepan-1-ylmethyl)phenyl]methyl]-N',N'-dipropylpentanediamide

N-[[3-(azepan-1-ylmethyl)phenyl]methyl]-N',N'-dipropylpentanediamide (PubChem CID 56545515) has the molecular formula C25H41N3O2 and a molecular weight of 415.62 g/mol. Its IUPAC name is N-[[3-(azepan-1-ylmethyl)phenyl]methyl]-N',N'-dipropylpentanediamide.

Molecular Properties

Compound NameN-[[3-(azepan-1-ylmethyl)phenyl]methyl]-N',N'-dipropylpentanediamide
PubChem CID56545515
Molecular FormulaC25H41N3O2
Molecular Weight415.62 g/mol
Exact Mass415.32
IUPAC NameN-[[3-(azepan-1-ylmethyl)phenyl]methyl]-N',N'-dipropylpentanediamide
SMILESCCCN(CCC)C(=O)CCCC(=O)NCc1cccc(CN2CCCCCC2)c1
InChIInChI=1S/C25H41N3O2/c1-3-15-28(16-4-2)25(30)14-10-13-24(29)26-20-22-11-9-12-23(19-22)21-27-17-7-5-6-8-18-27/h9,11-12,19H,3-8,10,13-18,20-21H2,1-2H3,(H,26,29)
InChIKeyHYLQXPIHWNCBGX-UHFFFAOYSA-N
XLogP4.50
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.62
LogP ≤ 54.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[[4-[(4-methylpiperazin-1-yl)methyl]phenyl]methyl]-N',N'-dipropylpentanediamide
CID 56546425
N-[[3-(diethylaminomethyl)phenyl]methyl]-N',N'-dipropylpentanediamide
CID 56545187
N-[[3-(phenylmethoxymethyl)phenyl]methyl]-N',N'-dipropylpentanediamide
CID 56546256
N-[[2-[(4-ethylpiperazin-1-yl)methyl]phenyl]methyl]-N',N'-dipropylpentanediamide
CID 56546544
N-[[3-(butan-2-ylcarbamoyl)phenyl]methyl]-N',N'-dipropylpentanediamide
CID 56546459
4,4,4-trifluoro-N-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]butanamide
CID 91780010
N-[[3-(azepan-1-ylmethyl)phenyl]methyl]-2-tert-butylsulfanylacetamide
CID 60604979
2-(4-aminophenyl)-N-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]acetamide;dihydrochloride
CID 119847246
2-methyl-N-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]benzamide
CID 94099357
N-[3-(pyrrolidin-1-ylmethyl)phenyl]butanamide
CID 60755428
N-[2-[[3-(azepan-1-ylmethyl)phenyl]methylamino]-2-oxoethyl]furan-3-carboxamide
CID 49086013
3-(2-aminophenyl)-N-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]propanamide;dihydrochloride
CID 120612373

Frequently Asked Questions

What is the IUPAC name of N-[[3-(azepan-1-ylmethyl)phenyl]methyl]-N',N'-dipropylpentanediamide?
The IUPAC name of N-[[3-(azepan-1-ylmethyl)phenyl]methyl]-N',N'-dipropylpentanediamide (CID 56545515) is N-[[3-(azepan-1-ylmethyl)phenyl]methyl]-N',N'-dipropylpentanediamide.
What is the SMILES notation for N-[[3-(azepan-1-ylmethyl)phenyl]methyl]-N',N'-dipropylpentanediamide?
The canonical SMILES for N-[[3-(azepan-1-ylmethyl)phenyl]methyl]-N',N'-dipropylpentanediamide is CCCN(CCC)C(=O)CCCC(=O)NCc1cccc(CN2CCCCCC2)c1.
What is the InChIKey of N-[[3-(azepan-1-ylmethyl)phenyl]methyl]-N',N'-dipropylpentanediamide?
The InChIKey is HYLQXPIHWNCBGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H41N3O2/c1-3-15-28(16-4-2)25(30)14-10-13-24(29)26-20-22-11-9-12-23(19-22)21-27-17-7-5-6-8-18-27/h9,11-12,19H,3-8,10,13-18,20-21H2,1-2H3,(H,26,29).
What are the key properties of N-[[3-(azepan-1-ylmethyl)phenyl]methyl]-N',N'-dipropylpentanediamide?
N-[[3-(azepan-1-ylmethyl)phenyl]methyl]-N',N'-dipropylpentanediamide has a molecular weight of 415.62 g/mol, XLogP of 4.50, 12 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-(azepan-1-ylmethyl)phenyl]methyl]-N',N'-dipropylpentanediamide is sourced from PubChem (CID 56545515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).