N-[(1S,3S)-3-(3-chloro-4-isocyanophenoxy)-2,2-dimethylcyclobutyl]-4-methylbenzamide

C21H21ClN2O2 — CID 170513897

IUPACN-[(1S,3S)-3-(3-chloro-4-isocyanophenoxy)-2,2-dimethylcyclobutyl]-4-methylbenzamide
SMILES[C-]#[N+]c1ccc(O[C@H]2C[C@H](NC(=O)c3ccc(C)cc3)C2(C)C)cc1Cl
InChIInChI=1S/C21H21ClN2O2/c1-13-5-7-14(8-6-13)20(25)24-18-12-19(21(18,2)3)26-15-9-10-17(23-4)16(22)11-15/h5-11,18-19H,12H2,1-3H3,(H,24,25)/t18-,19-/m0/s1
InChIKeyPVJBGJFTTPRIND-OALUTQOASA-N
MW368.86 g/mol
LogP5.18
Rot. Bonds4

About N-[(1S,3S)-3-(3-chloro-4-isocyanophenoxy)-2,2-dimethylcyclobutyl]-4-methylbenzamide

N-[(1S,3S)-3-(3-chloro-4-isocyanophenoxy)-2,2-dimethylcyclobutyl]-4-methylbenzamide (PubChem CID 170513897) has the molecular formula C21H21ClN2O2 and a molecular weight of 368.86 g/mol. Its IUPAC name is N-[(1S,3S)-3-(3-chloro-4-isocyanophenoxy)-2,2-dimethylcyclobutyl]-4-methylbenzamide.

Molecular Properties

Compound NameN-[(1S,3S)-3-(3-chloro-4-isocyanophenoxy)-2,2-dimethylcyclobutyl]-4-methylbenzamide
PubChem CID170513897
Molecular FormulaC21H21ClN2O2
Molecular Weight368.86 g/mol
Exact Mass368.13
IUPAC NameN-[(1S,3S)-3-(3-chloro-4-isocyanophenoxy)-2,2-dimethylcyclobutyl]-4-methylbenzamide
SMILES[C-]#[N+]c1ccc(O[C@H]2C[C@H](NC(=O)c3ccc(C)cc3)C2(C)C)cc1Cl
InChIInChI=1S/C21H21ClN2O2/c1-13-5-7-14(8-6-13)20(25)24-18-12-19(21(18,2)3)26-15-9-10-17(23-4)16(22)11-15/h5-11,18-19H,12H2,1-3H3,(H,24,25)/t18-,19-/m0/s1
InChIKeyPVJBGJFTTPRIND-OALUTQOASA-N
XLogP5.18
TPSA42.69 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500368.86
LogP ≤ 55.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze N-[(1S,3S)-3-(3-chloro-4-isocyanophenoxy)-2,2-dimethylcyclobutyl]-4-methylbenzamide 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

N-[(1S,3S)-3-(3-chloro-4-isocyanophenoxy)-2,2-dimethylcyclobutyl]-2-methyl-3,4-dihydro-1H-isoquinoline-6-carboxamide
CID 170513738
N-[2-(3-chloro-4-isocyanophenoxy)spiro[3.5]nonan-7-yl]-4-methylbenzamide
CID 170513846
3-(3-chloro-4-isocyanophenoxy)-2,2-dimethyl-N-propan-2-ylcyclobutan-1-amine
CID 153454047
N-[3-(3-chloro-4-isocyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-3-fluoro-4-methylbenzamide
CID 170513653
N-[3-(3-chloro-4-isocyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-6-methylpyridine-3-carboxamide
CID 170513934
N-[(1S,3S)-3-(3-chloro-4-cyanophenoxy)-2,2-dimethylcyclobutyl]-4-(4-hydroxypiperidin-1-yl)benzamide
CID 166847211
N-[3-(3-chloro-4-isocyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-6-propan-2-ylpyridine-3-carboxamide
CID 153454114
[(3S,4R)-3-(3-chloro-4-isocyanophenoxy)-4-methylpiperidin-1-yl]-(4-methylphenyl)methanone
CID 170513891
N-[3-(4-isocyano-3-methoxyphenoxy)-2,2,4,4-tetramethylcyclobutyl]-4-propan-2-ylbenzamide
CID 170683288
N-[4-(3-chloro-4-isocyanophenoxy)cyclohexyl]-2-methylpyrimidine-5-carboxamide
CID 155642446
1-[4-[(3S)-3-(3-chloro-4-isocyanophenoxy)-2,2-dimethylazetidine-1-carbonyl]phenyl]piperidin-4-one
CID 170513903
(4-methylphenyl) 4-(3-chloro-4-isocyanophenoxy)piperidine-1-carboxylate
CID 170513726

Frequently Asked Questions

What is the IUPAC name of N-[(1S,3S)-3-(3-chloro-4-isocyanophenoxy)-2,2-dimethylcyclobutyl]-4-methylbenzamide?
The IUPAC name of N-[(1S,3S)-3-(3-chloro-4-isocyanophenoxy)-2,2-dimethylcyclobutyl]-4-methylbenzamide (CID 170513897) is N-[(1S,3S)-3-(3-chloro-4-isocyanophenoxy)-2,2-dimethylcyclobutyl]-4-methylbenzamide.
What is the SMILES notation for N-[(1S,3S)-3-(3-chloro-4-isocyanophenoxy)-2,2-dimethylcyclobutyl]-4-methylbenzamide?
The canonical SMILES for N-[(1S,3S)-3-(3-chloro-4-isocyanophenoxy)-2,2-dimethylcyclobutyl]-4-methylbenzamide is [C-]#[N+]c1ccc(O[C@H]2C[C@H](NC(=O)c3ccc(C)cc3)C2(C)C)cc1Cl.
What is the InChIKey of N-[(1S,3S)-3-(3-chloro-4-isocyanophenoxy)-2,2-dimethylcyclobutyl]-4-methylbenzamide?
The InChIKey is PVJBGJFTTPRIND-OALUTQOASA-N. The full InChI is InChI=1S/C21H21ClN2O2/c1-13-5-7-14(8-6-13)20(25)24-18-12-19(21(18,2)3)26-15-9-10-17(23-4)16(22)11-15/h5-11,18-19H,12H2,1-3H3,(H,24,25)/t18-,19-/m0/s1.
What are the key properties of N-[(1S,3S)-3-(3-chloro-4-isocyanophenoxy)-2,2-dimethylcyclobutyl]-4-methylbenzamide?
N-[(1S,3S)-3-(3-chloro-4-isocyanophenoxy)-2,2-dimethylcyclobutyl]-4-methylbenzamide has a molecular weight of 368.86 g/mol, XLogP of 5.18, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S,3S)-3-(3-chloro-4-isocyanophenoxy)-2,2-dimethylcyclobutyl]-4-methylbenzamide is sourced from PubChem (CID 170513897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).