[4-(2-aminoethyl)-1,4-diazepan-1-yl]-[4-(dimethylamino)phenyl]methanone

C16H26N4O — CID 43251681

IUPAC[4-(2-aminoethyl)-1,4-diazepan-1-yl]-[4-(dimethylamino)phenyl]methanone
SMILESCN(C)c1ccc(C(=O)N2CCCN(CCN)CC2)cc1
InChIInChI=1S/C16H26N4O/c1-18(2)15-6-4-14(5-7-15)16(21)20-10-3-9-19(11-8-17)12-13-20/h4-7H,3,8-13,17H2,1-2H3
InChIKeyDWXACBJQUJXFHK-UHFFFAOYSA-N
MW290.41 g/mol
LogP0.86
Rot. Bonds4

About [4-(2-aminoethyl)-1,4-diazepan-1-yl]-[4-(dimethylamino)phenyl]methanone

[4-(2-aminoethyl)-1,4-diazepan-1-yl]-[4-(dimethylamino)phenyl]methanone (PubChem CID 43251681) has the molecular formula C16H26N4O and a molecular weight of 290.41 g/mol. Its IUPAC name is [4-(2-aminoethyl)-1,4-diazepan-1-yl]-[4-(dimethylamino)phenyl]methanone.

Molecular Properties

Compound Name[4-(2-aminoethyl)-1,4-diazepan-1-yl]-[4-(dimethylamino)phenyl]methanone
PubChem CID43251681
Molecular FormulaC16H26N4O
Molecular Weight290.41 g/mol
Exact Mass290.21
IUPAC Name[4-(2-aminoethyl)-1,4-diazepan-1-yl]-[4-(dimethylamino)phenyl]methanone
SMILESCN(C)c1ccc(C(=O)N2CCCN(CCN)CC2)cc1
InChIInChI=1S/C16H26N4O/c1-18(2)15-6-4-14(5-7-15)16(21)20-10-3-9-19(11-8-17)12-13-20/h4-7H,3,8-13,17H2,1-2H3
InChIKeyDWXACBJQUJXFHK-UHFFFAOYSA-N
XLogP0.86
TPSA52.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.41
LogP ≤ 50.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-[4-[4-(dimethylamino)benzoyl]piperazin-1-yl]-3-pyrrolidin-1-ylpropan-1-one
CID 110666244
1-(azepan-1-yl)-2-[4-[4-(dimethylamino)benzoyl]piperazin-1-yl]ethanone
CID 35610437
4-(2-aminoethyl)-N-[4-(dimethylamino)phenyl]piperazine-1-carboxamide
CID 108894759
[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-[4-(dimethylamino)phenyl]methanone
CID 27799031
1-[4-[4-(dimethylamino)benzoyl]-1,4-diazepan-1-yl]-3,3-dimethylbutan-1-one
CID 110809465
ethyl 4-[4-(dimethylamino)benzoyl]piperazine-1-carboxylate
CID 35508651
[4-(4-aminobutyl)-1,4-diazepan-1-yl]-pyridin-4-ylmethanone
CID 43251908
[4-[4-(dimethylamino)benzoyl]piperazin-1-yl]-(4-ethylphenyl)methanone
CID 32770513
[4-(dimethylamino)phenyl]-[4-(naphthalene-1-carbonyl)-1,4-diazepan-1-yl]methanone
CID 108547222
1-[4-[4-(dimethylamino)benzoyl]-1,4-diazepan-1-yl]-2-(4-fluorophenyl)ethanone
CID 108544487
[4-(dimethylamino)phenyl]-[4-(1H-pyrrole-3-carbonyl)piperazin-1-yl]methanone
CID 110814773
[4-(2-aminoethyl)piperazin-1-yl]-(2,3-dihydro-1H-inden-5-yl)methanone
CID 43251620

Frequently Asked Questions

What is the IUPAC name of [4-(2-aminoethyl)-1,4-diazepan-1-yl]-[4-(dimethylamino)phenyl]methanone?
The IUPAC name of [4-(2-aminoethyl)-1,4-diazepan-1-yl]-[4-(dimethylamino)phenyl]methanone (CID 43251681) is [4-(2-aminoethyl)-1,4-diazepan-1-yl]-[4-(dimethylamino)phenyl]methanone.
What is the SMILES notation for [4-(2-aminoethyl)-1,4-diazepan-1-yl]-[4-(dimethylamino)phenyl]methanone?
The canonical SMILES for [4-(2-aminoethyl)-1,4-diazepan-1-yl]-[4-(dimethylamino)phenyl]methanone is CN(C)c1ccc(C(=O)N2CCCN(CCN)CC2)cc1.
What is the InChIKey of [4-(2-aminoethyl)-1,4-diazepan-1-yl]-[4-(dimethylamino)phenyl]methanone?
The InChIKey is DWXACBJQUJXFHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26N4O/c1-18(2)15-6-4-14(5-7-15)16(21)20-10-3-9-19(11-8-17)12-13-20/h4-7H,3,8-13,17H2,1-2H3.
What are the key properties of [4-(2-aminoethyl)-1,4-diazepan-1-yl]-[4-(dimethylamino)phenyl]methanone?
[4-(2-aminoethyl)-1,4-diazepan-1-yl]-[4-(dimethylamino)phenyl]methanone has a molecular weight of 290.41 g/mol, XLogP of 0.86, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(2-aminoethyl)-1,4-diazepan-1-yl]-[4-(dimethylamino)phenyl]methanone is sourced from PubChem (CID 43251681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).