2-amino-N-[4-[(3R)-2,7-dioxo-3,4-dihydroazepin-3-yl]butyl]-5-methylcyclohexa-1,3-diene-1-carboxamide

C18H25N3O3 — CID 145371487

IUPAC2-amino-N-[4-[(3R)-2,7-dioxo-3,4-dihydroazepin-3-yl]butyl]-5-methylcyclohexa-1,3-diene-1-carboxamide
SMILESCC1C=CC(N)=C(C(=O)NCCCC[C@@H]2CC=CC(=O)NC2=O)C1
InChIInChI=1S/C18H25N3O3/c1-12-8-9-15(19)14(11-12)18(24)20-10-3-2-5-13-6-4-7-16(22)21-17(13)23/h4,7-9,12-13H,2-3,5-6,10-11,19H2,1H3,(H,20,24)(H,21,22,23)/t12?,13-/m1/s1
InChIKeyGZJJKFXMWPQJKY-ZGTCLIOFSA-N
MW331.42 g/mol
LogP1.30
Rot. Bonds6

About 2-amino-N-[4-[(3R)-2,7-dioxo-3,4-dihydroazepin-3-yl]butyl]-5-methylcyclohexa-1,3-diene-1-carboxamide

2-amino-N-[4-[(3R)-2,7-dioxo-3,4-dihydroazepin-3-yl]butyl]-5-methylcyclohexa-1,3-diene-1-carboxamide (PubChem CID 145371487) has the molecular formula C18H25N3O3 and a molecular weight of 331.42 g/mol. Its IUPAC name is 2-amino-N-[4-[(3R)-2,7-dioxo-3,4-dihydroazepin-3-yl]butyl]-5-methylcyclohexa-1,3-diene-1-carboxamide.

Molecular Properties

Compound Name2-amino-N-[4-[(3R)-2,7-dioxo-3,4-dihydroazepin-3-yl]butyl]-5-methylcyclohexa-1,3-diene-1-carboxamide
PubChem CID145371487
Molecular FormulaC18H25N3O3
Molecular Weight331.42 g/mol
Exact Mass331.19
IUPAC Name2-amino-N-[4-[(3R)-2,7-dioxo-3,4-dihydroazepin-3-yl]butyl]-5-methylcyclohexa-1,3-diene-1-carboxamide
SMILESCC1C=CC(N)=C(C(=O)NCCCC[C@@H]2CC=CC(=O)NC2=O)C1
InChIInChI=1S/C18H25N3O3/c1-12-8-9-15(19)14(11-12)18(24)20-10-3-2-5-13-6-4-7-16(22)21-17(13)23/h4,7-9,12-13H,2-3,5-6,10-11,19H2,1H3,(H,20,24)(H,21,22,23)/t12?,13-/m1/s1
InChIKeyGZJJKFXMWPQJKY-ZGTCLIOFSA-N
XLogP1.30
TPSA101.29 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.42
LogP ≤ 51.30
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-amino-N-[4-[(3R)-2,7-dioxo-3,4-dihydroazepin-3-yl]butyl]-5-methylcyclohexa-1,3-diene-1-carboxamide?
The IUPAC name of 2-amino-N-[4-[(3R)-2,7-dioxo-3,4-dihydroazepin-3-yl]butyl]-5-methylcyclohexa-1,3-diene-1-carboxamide (CID 145371487) is 2-amino-N-[4-[(3R)-2,7-dioxo-3,4-dihydroazepin-3-yl]butyl]-5-methylcyclohexa-1,3-diene-1-carboxamide.
What is the SMILES notation for 2-amino-N-[4-[(3R)-2,7-dioxo-3,4-dihydroazepin-3-yl]butyl]-5-methylcyclohexa-1,3-diene-1-carboxamide?
The canonical SMILES for 2-amino-N-[4-[(3R)-2,7-dioxo-3,4-dihydroazepin-3-yl]butyl]-5-methylcyclohexa-1,3-diene-1-carboxamide is CC1C=CC(N)=C(C(=O)NCCCC[C@@H]2CC=CC(=O)NC2=O)C1.
What is the InChIKey of 2-amino-N-[4-[(3R)-2,7-dioxo-3,4-dihydroazepin-3-yl]butyl]-5-methylcyclohexa-1,3-diene-1-carboxamide?
The InChIKey is GZJJKFXMWPQJKY-ZGTCLIOFSA-N. The full InChI is InChI=1S/C18H25N3O3/c1-12-8-9-15(19)14(11-12)18(24)20-10-3-2-5-13-6-4-7-16(22)21-17(13)23/h4,7-9,12-13H,2-3,5-6,10-11,19H2,1H3,(H,20,24)(H,21,22,23)/t12?,13-/m1/s1.
What are the key properties of 2-amino-N-[4-[(3R)-2,7-dioxo-3,4-dihydroazepin-3-yl]butyl]-5-methylcyclohexa-1,3-diene-1-carboxamide?
2-amino-N-[4-[(3R)-2,7-dioxo-3,4-dihydroazepin-3-yl]butyl]-5-methylcyclohexa-1,3-diene-1-carboxamide has a molecular weight of 331.42 g/mol, XLogP of 1.30, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-N-[4-[(3R)-2,7-dioxo-3,4-dihydroazepin-3-yl]butyl]-5-methylcyclohexa-1,3-diene-1-carboxamide is sourced from PubChem (CID 145371487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).