4-[(4-aminophenyl)methyl]-1,4-diazepan-2-one

C12H17N3O — CID 65361416

IUPAC4-[(4-aminophenyl)methyl]-1,4-diazepan-2-one
SMILESNc1ccc(CN2CCCNC(=O)C2)cc1
InChIInChI=1S/C12H17N3O/c13-11-4-2-10(3-5-11)8-15-7-1-6-14-12(16)9-15/h2-5H,1,6-9,13H2,(H,14,16)
InChIKeyNRSQDDCRDMJHPD-UHFFFAOYSA-N
MW219.29 g/mol
LogP0.59
Rot. Bonds2

About 4-[(4-aminophenyl)methyl]-1,4-diazepan-2-one

4-[(4-aminophenyl)methyl]-1,4-diazepan-2-one (PubChem CID 65361416) has the molecular formula C12H17N3O and a molecular weight of 219.29 g/mol. Its IUPAC name is 4-[(4-aminophenyl)methyl]-1,4-diazepan-2-one.

Molecular Properties

Compound Name4-[(4-aminophenyl)methyl]-1,4-diazepan-2-one
PubChem CID65361416
Molecular FormulaC12H17N3O
Molecular Weight219.29 g/mol
Exact Mass219.14
IUPAC Name4-[(4-aminophenyl)methyl]-1,4-diazepan-2-one
SMILESNc1ccc(CN2CCCNC(=O)C2)cc1
InChIInChI=1S/C12H17N3O/c13-11-4-2-10(3-5-11)8-15-7-1-6-14-12(16)9-15/h2-5H,1,6-9,13H2,(H,14,16)
InChIKeyNRSQDDCRDMJHPD-UHFFFAOYSA-N
XLogP0.59
TPSA58.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.29
LogP ≤ 50.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

4-[(3-amino-4-hydroxyphenyl)methyl]-1,4-diazepan-2-one
CID 65361460
4-(1,4-diazepan-1-ylmethyl)aniline
CID 82162727
3-[4-[(3-oxo-1,4-diazepan-1-yl)methyl]phenyl]prop-2-enoic acid
CID 77066548
4-[(5-amino-2-methoxyphenyl)methyl]-1,4-diazepan-2-one
CID 65361272
4-(1,4,8,11-tetrazacyclotetradec-1-ylmethyl)aniline
CID 11174238
4-[[5-(aminomethyl)-2-fluorophenyl]methyl]-1,4-diazepan-2-one
CID 65361334
2-fluoro-5-[(3-oxo-1,4-diazepan-1-yl)methyl]benzenecarbothioamide
CID 107879420
4-(azacyclododec-1-ylmethyl)aniline
CID 70405299
4-[[4-(3-aminoprop-1-ynyl)phenyl]methyl]piperazin-2-one
CID 54969065
4-[(2,6-dichloro-3-pyridinyl)methyl]-1,4-diazepan-2-one
CID 106993818
N-(4-amino-2-chlorophenyl)-2-(3-oxo-1,4-diazepan-1-yl)acetamide
CID 65361365
4-[(5-amino-1,3,4-thiadiazol-2-yl)methyl]-1,4-diazepan-2-one
CID 80609135

Frequently Asked Questions

What is the IUPAC name of 4-[(4-aminophenyl)methyl]-1,4-diazepan-2-one?
The IUPAC name of 4-[(4-aminophenyl)methyl]-1,4-diazepan-2-one (CID 65361416) is 4-[(4-aminophenyl)methyl]-1,4-diazepan-2-one.
What is the SMILES notation for 4-[(4-aminophenyl)methyl]-1,4-diazepan-2-one?
The canonical SMILES for 4-[(4-aminophenyl)methyl]-1,4-diazepan-2-one is Nc1ccc(CN2CCCNC(=O)C2)cc1.
What is the InChIKey of 4-[(4-aminophenyl)methyl]-1,4-diazepan-2-one?
The InChIKey is NRSQDDCRDMJHPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N3O/c13-11-4-2-10(3-5-11)8-15-7-1-6-14-12(16)9-15/h2-5H,1,6-9,13H2,(H,14,16).
What are the key properties of 4-[(4-aminophenyl)methyl]-1,4-diazepan-2-one?
4-[(4-aminophenyl)methyl]-1,4-diazepan-2-one has a molecular weight of 219.29 g/mol, XLogP of 0.59, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-aminophenyl)methyl]-1,4-diazepan-2-one is sourced from PubChem (CID 65361416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).