N-(3-imino-4,4-dimethylpentanoyl)-1-(oxan-4-ylmethyl)azetidine-2-carboxamide

C17H29N3O3 — CID 90994904

IUPACN-(3-imino-4,4-dimethylpentanoyl)-1-(oxan-4-ylmethyl)azetidine-2-carboxamide
SMILES[H]/N=C(/CC(=O)NC(=O)C1CCN1CC1CCOCC1)C(C)(C)C
InChIInChI=1S/C17H29N3O3/c1-17(2,3)14(18)10-15(21)19-16(22)13-4-7-20(13)11-12-5-8-23-9-6-12/h12-13,18H,4-11H2,1-3H3,(H,19,21,22)/b18-14-
InChIKeyDQRKHYZACAIQBS-JXAWBTAJSA-N
MW323.44 g/mol
LogP1.59
Rot. Bonds5

About N-(3-imino-4,4-dimethylpentanoyl)-1-(oxan-4-ylmethyl)azetidine-2-carboxamide

N-(3-imino-4,4-dimethylpentanoyl)-1-(oxan-4-ylmethyl)azetidine-2-carboxamide (PubChem CID 90994904) has the molecular formula C17H29N3O3 and a molecular weight of 323.44 g/mol. Its IUPAC name is N-(3-imino-4,4-dimethylpentanoyl)-1-(oxan-4-ylmethyl)azetidine-2-carboxamide.

Molecular Properties

Compound NameN-(3-imino-4,4-dimethylpentanoyl)-1-(oxan-4-ylmethyl)azetidine-2-carboxamide
PubChem CID90994904
Molecular FormulaC17H29N3O3
Molecular Weight323.44 g/mol
Exact Mass323.22
IUPAC NameN-(3-imino-4,4-dimethylpentanoyl)-1-(oxan-4-ylmethyl)azetidine-2-carboxamide
SMILES[H]/N=C(/CC(=O)NC(=O)C1CCN1CC1CCOCC1)C(C)(C)C
InChIInChI=1S/C17H29N3O3/c1-17(2,3)14(18)10-15(21)19-16(22)13-4-7-20(13)11-12-5-8-23-9-6-12/h12-13,18H,4-11H2,1-3H3,(H,19,21,22)/b18-14-
InChIKeyDQRKHYZACAIQBS-JXAWBTAJSA-N
XLogP1.59
TPSA82.49 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.44
LogP ≤ 51.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze N-(3-imino-4,4-dimethylpentanoyl)-1-(oxan-4-ylmethyl)azetidine-2-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[2-[(3-imino-4,4-dimethylpentanoyl)carbamoyl]pyrrolidin-1-yl]acetic acid
CID 90795195
1-[[4-hydroxy-1-(oxan-4-ylmethyl)pyrrolidine-2-carbonyl]amino]ethenyl 2,2-dimethylpropanimidothioate
CID 90987603
N-[4-fluoro-3-(trifluoromethyl)phenyl]-1-(oxan-4-ylmethyl)azetidine-2-carboxamide
CID 77437633
methyl 1-(oxan-4-ylmethyl)pyrrolidine-2-carboxylate
CID 62385917
1-[1-(oxan-4-ylmethyl)piperidin-2-yl]ethanone
CID 63845675
tert-butyl 2-[[C-(2-imino-3,3-dimethylbutyl)-N-methylcarbonimidoyl]carbamoyl]pyrrolidine-1-carboxylate
CID 90899959
(2S,4R)-N-(4-tert-butylcyclohexyl)-4-hydroxy-1-(oxan-4-ylmethyl)pyrrolidine-2-carboxamide
CID 67953237
methyl 4-(oxolan-3-ylmethyl)morpholine-3-carboxylate
CID 115670570
methyl 1-(cyclobutylmethyl)azetidine-2-carboxylate
CID 112581178
tert-butyl (2S)-1-(oxolan-3-ylmethyl)pyrrolidine-2-carboxylate
CID 81002974
tert-butyl (2R)-1-(oxolan-3-ylmethyl)pyrrolidine-2-carboxylate
CID 80709054
1-[1-(oxan-4-ylmethyl)-2,3-dihydroindol-4-yl]ethanone
CID 115106162

Frequently Asked Questions

What is the IUPAC name of N-(3-imino-4,4-dimethylpentanoyl)-1-(oxan-4-ylmethyl)azetidine-2-carboxamide?
The IUPAC name of N-(3-imino-4,4-dimethylpentanoyl)-1-(oxan-4-ylmethyl)azetidine-2-carboxamide (CID 90994904) is N-(3-imino-4,4-dimethylpentanoyl)-1-(oxan-4-ylmethyl)azetidine-2-carboxamide.
What is the SMILES notation for N-(3-imino-4,4-dimethylpentanoyl)-1-(oxan-4-ylmethyl)azetidine-2-carboxamide?
The canonical SMILES for N-(3-imino-4,4-dimethylpentanoyl)-1-(oxan-4-ylmethyl)azetidine-2-carboxamide is [H]/N=C(/CC(=O)NC(=O)C1CCN1CC1CCOCC1)C(C)(C)C.
What is the InChIKey of N-(3-imino-4,4-dimethylpentanoyl)-1-(oxan-4-ylmethyl)azetidine-2-carboxamide?
The InChIKey is DQRKHYZACAIQBS-JXAWBTAJSA-N. The full InChI is InChI=1S/C17H29N3O3/c1-17(2,3)14(18)10-15(21)19-16(22)13-4-7-20(13)11-12-5-8-23-9-6-12/h12-13,18H,4-11H2,1-3H3,(H,19,21,22)/b18-14-.
What are the key properties of N-(3-imino-4,4-dimethylpentanoyl)-1-(oxan-4-ylmethyl)azetidine-2-carboxamide?
N-(3-imino-4,4-dimethylpentanoyl)-1-(oxan-4-ylmethyl)azetidine-2-carboxamide has a molecular weight of 323.44 g/mol, XLogP of 1.59, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-imino-4,4-dimethylpentanoyl)-1-(oxan-4-ylmethyl)azetidine-2-carboxamide is sourced from PubChem (CID 90994904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).