N-[4-(aminomethyl)phenyl]-3,5-dioxopiperazine-1-carboxamide

C12H14N4O3 — CID 66061825

IUPACN-[4-(aminomethyl)phenyl]-3,5-dioxopiperazine-1-carboxamide
SMILESNCc1ccc(NC(=O)N2CC(=O)NC(=O)C2)cc1
InChIInChI=1S/C12H14N4O3/c13-5-8-1-3-9(4-2-8)14-12(19)16-6-10(17)15-11(18)7-16/h1-4H,5-7,13H2,(H,14,19)(H,15,17,18)
InChIKeyMPHQIQDVVAQYMX-UHFFFAOYSA-N
MW262.27 g/mol
LogP-0.36
Rot. Bonds2

About N-[4-(aminomethyl)phenyl]-3,5-dioxopiperazine-1-carboxamide

N-[4-(aminomethyl)phenyl]-3,5-dioxopiperazine-1-carboxamide (PubChem CID 66061825) has the molecular formula C12H14N4O3 and a molecular weight of 262.27 g/mol. Its IUPAC name is N-[4-(aminomethyl)phenyl]-3,5-dioxopiperazine-1-carboxamide.

Molecular Properties

Compound NameN-[4-(aminomethyl)phenyl]-3,5-dioxopiperazine-1-carboxamide
PubChem CID66061825
Molecular FormulaC12H14N4O3
Molecular Weight262.27 g/mol
Exact Mass262.11
IUPAC NameN-[4-(aminomethyl)phenyl]-3,5-dioxopiperazine-1-carboxamide
SMILESNCc1ccc(NC(=O)N2CC(=O)NC(=O)C2)cc1
InChIInChI=1S/C12H14N4O3/c13-5-8-1-3-9(4-2-8)14-12(19)16-6-10(17)15-11(18)7-16/h1-4H,5-7,13H2,(H,14,19)(H,15,17,18)
InChIKeyMPHQIQDVVAQYMX-UHFFFAOYSA-N
XLogP-0.36
TPSA104.53 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.27
LogP ≤ 5-0.36
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[4-(aminomethyl)phenyl]-3,4-dihydroxypyrrolidine-1-carboxamide
CID 106670528
N-[4-(aminomethyl)phenyl]-4-methylpiperidine-1-carboxamide
CID 43133019
N-[4-(aminomethyl)phenyl]-4-ethyl-4-methylpiperidine-1-carboxamide
CID 63161794
N-[4-(aminomethyl)phenyl]-4-(2-hydroxyethyl)piperazine-1-carboxamide
CID 43592283
N-[4-[[4-(aminomethyl)benzoyl]amino]phenyl]azepane-1-carboxamide
CID 119310690
1-N-[4-(aminomethyl)phenyl]-3-N,3-dimethylpyrrolidine-1,3-dicarboxamide
CID 106319264
1-N-[4-(aminomethyl)phenyl]-4-N-methylpiperidine-1,4-dicarboxamide
CID 61440098
(1R,5S)-N-[4-(aminomethyl)phenyl]-6-azabicyclo[3.1.1]heptane-6-carboxamide
CID 176941166
N-[4-[[3-(aminomethyl)phenyl]carbamoyl]phenyl]piperazine-1-carboxamide
CID 174909845
N-[4-(aminomethyl)phenyl]-2-ethyl-3-oxopiperazine-1-carboxamide
CID 63604915
N-[3-(aminomethyl)phenyl]-4-hydroxy-4-methylpiperidine-1-carboxamide
CID 81116359
N-[3-(aminomethyl)phenyl]-4-methylpiperazine-1-carboxamide
CID 43133032

Frequently Asked Questions

What is the IUPAC name of N-[4-(aminomethyl)phenyl]-3,5-dioxopiperazine-1-carboxamide?
The IUPAC name of N-[4-(aminomethyl)phenyl]-3,5-dioxopiperazine-1-carboxamide (CID 66061825) is N-[4-(aminomethyl)phenyl]-3,5-dioxopiperazine-1-carboxamide.
What is the SMILES notation for N-[4-(aminomethyl)phenyl]-3,5-dioxopiperazine-1-carboxamide?
The canonical SMILES for N-[4-(aminomethyl)phenyl]-3,5-dioxopiperazine-1-carboxamide is NCc1ccc(NC(=O)N2CC(=O)NC(=O)C2)cc1.
What is the InChIKey of N-[4-(aminomethyl)phenyl]-3,5-dioxopiperazine-1-carboxamide?
The InChIKey is MPHQIQDVVAQYMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N4O3/c13-5-8-1-3-9(4-2-8)14-12(19)16-6-10(17)15-11(18)7-16/h1-4H,5-7,13H2,(H,14,19)(H,15,17,18).
What are the key properties of N-[4-(aminomethyl)phenyl]-3,5-dioxopiperazine-1-carboxamide?
N-[4-(aminomethyl)phenyl]-3,5-dioxopiperazine-1-carboxamide has a molecular weight of 262.27 g/mol, XLogP of -0.36, 2 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(aminomethyl)phenyl]-3,5-dioxopiperazine-1-carboxamide is sourced from PubChem (CID 66061825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).