4-[(1-hydroxycyclobutyl)methylamino]-3-nitro-N-propan-2-ylbenzamide

C15H21N3O4 — CID 133329803

IUPAC4-[(1-hydroxycyclobutyl)methylamino]-3-nitro-N-propan-2-ylbenzamide
SMILESCC(C)NC(=O)c1ccc(NCC2(O)CCC2)c([N+](=O)[O-])c1
InChIInChI=1S/C15H21N3O4/c1-10(2)17-14(19)11-4-5-12(13(8-11)18(21)22)16-9-15(20)6-3-7-15/h4-5,8,10,16,20H,3,6-7,9H2,1-2H3,(H,17,19)
InChIKeyRSCPWNUHIJBCIM-UHFFFAOYSA-N
MW307.35 g/mol
LogP2.06
Rot. Bonds6

About 4-[(1-hydroxycyclobutyl)methylamino]-3-nitro-N-propan-2-ylbenzamide

4-[(1-hydroxycyclobutyl)methylamino]-3-nitro-N-propan-2-ylbenzamide (PubChem CID 133329803) has the molecular formula C15H21N3O4 and a molecular weight of 307.35 g/mol. Its IUPAC name is 4-[(1-hydroxycyclobutyl)methylamino]-3-nitro-N-propan-2-ylbenzamide.

Molecular Properties

Compound Name4-[(1-hydroxycyclobutyl)methylamino]-3-nitro-N-propan-2-ylbenzamide
PubChem CID133329803
Molecular FormulaC15H21N3O4
Molecular Weight307.35 g/mol
Exact Mass307.15
IUPAC Name4-[(1-hydroxycyclobutyl)methylamino]-3-nitro-N-propan-2-ylbenzamide
SMILESCC(C)NC(=O)c1ccc(NCC2(O)CCC2)c([N+](=O)[O-])c1
InChIInChI=1S/C15H21N3O4/c1-10(2)17-14(19)11-4-5-12(13(8-11)18(21)22)16-9-15(20)6-3-7-15/h4-5,8,10,16,20H,3,6-7,9H2,1-2H3,(H,17,19)
InChIKeyRSCPWNUHIJBCIM-UHFFFAOYSA-N
XLogP2.06
TPSA104.50 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.35
LogP ≤ 52.06
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 4-[(1-hydroxycyclobutyl)methylamino]-3-nitro-N-propan-2-ylbenzamide 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

4-[(2-hydroxy-1-methylcyclohexyl)methylamino]-3-nitro-N-propan-2-ylbenzamide
CID 133344086
4-acetamido-3-nitro-N-propan-2-ylbenzamide
CID 596994
3-nitro-4-[[(2S)-oxolan-2-yl]methylamino]-N-propan-2-ylbenzamide
CID 41013296
1-[(4-bromo-2-nitroanilino)methyl]cyclopentan-1-ol
CID 62896872
4-(1-methylsulfanylpropan-2-ylamino)-3-nitro-N-propan-2-ylbenzamide
CID 133311868
4-(1,3-benzodioxol-5-ylmethylamino)-3-nitro-N-propan-2-ylbenzamide
CID 46681407
4-(ethylamino)-N-(1-ethylcyclobutyl)-3-nitrobenzamide
CID 115673070
1-[(5-methyl-2-nitroanilino)methyl]cyclobutan-1-ol
CID 115689232
3-chloro-N-[(1-hydroxycyclobutyl)methyl]-4-nitrobenzamide
CID 115870258
4-(ethylamino)-N-(2-methylpentan-3-yl)-3-nitrobenzamide
CID 61465473
(2R)-3-methyl-2-[2-nitro-4-(propan-2-ylcarbamoyl)anilino]butanoic acid
CID 122050918
4-[(1-aminocyclobutyl)methylamino]-N,N-dimethyl-3-nitrobenzamide
CID 103354037

Frequently Asked Questions

What is the IUPAC name of 4-[(1-hydroxycyclobutyl)methylamino]-3-nitro-N-propan-2-ylbenzamide?
The IUPAC name of 4-[(1-hydroxycyclobutyl)methylamino]-3-nitro-N-propan-2-ylbenzamide (CID 133329803) is 4-[(1-hydroxycyclobutyl)methylamino]-3-nitro-N-propan-2-ylbenzamide.
What is the SMILES notation for 4-[(1-hydroxycyclobutyl)methylamino]-3-nitro-N-propan-2-ylbenzamide?
The canonical SMILES for 4-[(1-hydroxycyclobutyl)methylamino]-3-nitro-N-propan-2-ylbenzamide is CC(C)NC(=O)c1ccc(NCC2(O)CCC2)c([N+](=O)[O-])c1.
What is the InChIKey of 4-[(1-hydroxycyclobutyl)methylamino]-3-nitro-N-propan-2-ylbenzamide?
The InChIKey is RSCPWNUHIJBCIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21N3O4/c1-10(2)17-14(19)11-4-5-12(13(8-11)18(21)22)16-9-15(20)6-3-7-15/h4-5,8,10,16,20H,3,6-7,9H2,1-2H3,(H,17,19).
What are the key properties of 4-[(1-hydroxycyclobutyl)methylamino]-3-nitro-N-propan-2-ylbenzamide?
4-[(1-hydroxycyclobutyl)methylamino]-3-nitro-N-propan-2-ylbenzamide has a molecular weight of 307.35 g/mol, XLogP of 2.06, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1-hydroxycyclobutyl)methylamino]-3-nitro-N-propan-2-ylbenzamide is sourced from PubChem (CID 133329803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).