1-[4-(3,5-diaminobenzoyl)-1,4-diazepan-1-yl]propan-1-one

C15H22N4O2 — CID 61140461

IUPAC1-[4-(3,5-diaminobenzoyl)-1,4-diazepan-1-yl]propan-1-one
SMILESCCC(=O)N1CCCN(C(=O)c2cc(N)cc(N)c2)CC1
InChIInChI=1S/C15H22N4O2/c1-2-14(20)18-4-3-5-19(7-6-18)15(21)11-8-12(16)10-13(17)9-11/h8-10H,2-7,16-17H2,1H3
InChIKeyLQSZWCTXAQYWRA-UHFFFAOYSA-N
MW290.37 g/mol
LogP0.94
Rot. Bonds2

About 1-[4-(3,5-diaminobenzoyl)-1,4-diazepan-1-yl]propan-1-one

1-[4-(3,5-diaminobenzoyl)-1,4-diazepan-1-yl]propan-1-one (PubChem CID 61140461) has the molecular formula C15H22N4O2 and a molecular weight of 290.37 g/mol. Its IUPAC name is 1-[4-(3,5-diaminobenzoyl)-1,4-diazepan-1-yl]propan-1-one.

Molecular Properties

Compound Name1-[4-(3,5-diaminobenzoyl)-1,4-diazepan-1-yl]propan-1-one
PubChem CID61140461
Molecular FormulaC15H22N4O2
Molecular Weight290.37 g/mol
Exact Mass290.17
IUPAC Name1-[4-(3,5-diaminobenzoyl)-1,4-diazepan-1-yl]propan-1-one
SMILESCCC(=O)N1CCCN(C(=O)c2cc(N)cc(N)c2)CC1
InChIInChI=1S/C15H22N4O2/c1-2-14(20)18-4-3-5-19(7-6-18)15(21)11-8-12(16)10-13(17)9-11/h8-10H,2-7,16-17H2,1H3
InChIKeyLQSZWCTXAQYWRA-UHFFFAOYSA-N
XLogP0.94
TPSA92.66 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.37
LogP ≤ 50.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

[4-(3,5-diaminobenzoyl)piperazin-1-yl]-(3,5-diaminophenyl)methanone
CID 58291381
1-[4-(3,5-dinitrobenzoyl)-1,4-diazepan-1-yl]propan-1-one
CID 87030556
1-[4-(3,5-dimethoxybenzoyl)piperazin-1-yl]propan-1-one
CID 32823717
1-[4-(2,4,5-trimethylbenzoyl)-1,4-diazepan-1-yl]propan-1-one
CID 110805793
1-[4-(3-bromo-4-fluorobenzoyl)-1,4-diazepan-1-yl]propan-1-one
CID 103706987
1-(4-propanoyl-1,4-diazocan-1-yl)propan-1-one
CID 146415893
(3-amino-5-bromophenyl)-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]methanone
CID 107210175
(3,5-diaminophenyl)-(3-propoxypiperidin-1-yl)methanone
CID 61168973
(3,5-diaminophenyl)-pyrrolidin-1-ylmethanone;2-fluorophenol
CID 143923093
1-[4-(3,5-dihydroxybenzoyl)-1,4-diazepan-1-yl]pentan-1-one
CID 108547664
2-tert-butyl-5-(4-propanoyl-1,4-diazepane-1-carbonyl)isoindole-1,3-dione
CID 108545909
4-(3-aminobenzoyl)-N-ethyl-N-propan-2-yl-1,4-diazepane-1-carboxamide
CID 91660697

Frequently Asked Questions

What is the IUPAC name of 1-[4-(3,5-diaminobenzoyl)-1,4-diazepan-1-yl]propan-1-one?
The IUPAC name of 1-[4-(3,5-diaminobenzoyl)-1,4-diazepan-1-yl]propan-1-one (CID 61140461) is 1-[4-(3,5-diaminobenzoyl)-1,4-diazepan-1-yl]propan-1-one.
What is the SMILES notation for 1-[4-(3,5-diaminobenzoyl)-1,4-diazepan-1-yl]propan-1-one?
The canonical SMILES for 1-[4-(3,5-diaminobenzoyl)-1,4-diazepan-1-yl]propan-1-one is CCC(=O)N1CCCN(C(=O)c2cc(N)cc(N)c2)CC1.
What is the InChIKey of 1-[4-(3,5-diaminobenzoyl)-1,4-diazepan-1-yl]propan-1-one?
The InChIKey is LQSZWCTXAQYWRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N4O2/c1-2-14(20)18-4-3-5-19(7-6-18)15(21)11-8-12(16)10-13(17)9-11/h8-10H,2-7,16-17H2,1H3.
What are the key properties of 1-[4-(3,5-diaminobenzoyl)-1,4-diazepan-1-yl]propan-1-one?
1-[4-(3,5-diaminobenzoyl)-1,4-diazepan-1-yl]propan-1-one has a molecular weight of 290.37 g/mol, XLogP of 0.94, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(3,5-diaminobenzoyl)-1,4-diazepan-1-yl]propan-1-one is sourced from PubChem (CID 61140461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).