N-[2-(3-chloro-4-isocyanophenoxy)spiro[3.5]nonan-7-yl]-4-methylbenzamide

C24H25ClN2O2 — CID 170513846

IUPACN-[2-(3-chloro-4-isocyanophenoxy)spiro[3.5]nonan-7-yl]-4-methylbenzamide
SMILES[C-]#[N+]c1ccc(OC2CC3(CCC(NC(=O)c4ccc(C)cc4)CC3)C2)cc1Cl
InChIInChI=1S/C24H25ClN2O2/c1-16-3-5-17(6-4-16)23(28)27-18-9-11-24(12-10-18)14-20(15-24)29-19-7-8-22(26-2)21(25)13-19/h3-8,13,18,20H,9-12,14-15H2,1H3,(H,27,28)
InChIKeyIIGYVEWQYMJHHH-UHFFFAOYSA-N
MW408.93 g/mol
LogP6.10
Rot. Bonds4

About N-[2-(3-chloro-4-isocyanophenoxy)spiro[3.5]nonan-7-yl]-4-methylbenzamide

N-[2-(3-chloro-4-isocyanophenoxy)spiro[3.5]nonan-7-yl]-4-methylbenzamide (PubChem CID 170513846) has the molecular formula C24H25ClN2O2 and a molecular weight of 408.93 g/mol. Its IUPAC name is N-[2-(3-chloro-4-isocyanophenoxy)spiro[3.5]nonan-7-yl]-4-methylbenzamide.

Molecular Properties

Compound NameN-[2-(3-chloro-4-isocyanophenoxy)spiro[3.5]nonan-7-yl]-4-methylbenzamide
PubChem CID170513846
Molecular FormulaC24H25ClN2O2
Molecular Weight408.93 g/mol
Exact Mass408.16
IUPAC NameN-[2-(3-chloro-4-isocyanophenoxy)spiro[3.5]nonan-7-yl]-4-methylbenzamide
SMILES[C-]#[N+]c1ccc(OC2CC3(CCC(NC(=O)c4ccc(C)cc4)CC3)C2)cc1Cl
InChIInChI=1S/C24H25ClN2O2/c1-16-3-5-17(6-4-16)23(28)27-18-9-11-24(12-10-18)14-20(15-24)29-19-7-8-22(26-2)21(25)13-19/h3-8,13,18,20H,9-12,14-15H2,1H3,(H,27,28)
InChIKeyIIGYVEWQYMJHHH-UHFFFAOYSA-N
XLogP6.10
TPSA42.69 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500408.93
LogP ≤ 56.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-[(1S,3S)-3-(3-chloro-4-isocyanophenoxy)-2,2-dimethylcyclobutyl]-4-methylbenzamide
CID 170513897
N-[4-(3-chloro-4-isocyanophenoxy)cyclohexyl]-2-methylpyrimidine-5-carboxamide
CID 155642446
(4-methylphenyl) 4-(3-chloro-4-isocyanophenoxy)piperidine-1-carboxylate
CID 170513726
6-tert-butyl-N-[4-(3-chloro-4-isocyanophenoxy)cyclohexyl]pyridazine-3-carboxamide
CID 177120319
1-[4-[[4-(3-chloro-4-isocyanophenoxy)cyclohexyl]amino]phenyl]ethanone
CID 170513880
6-(3-chloro-4-isocyanophenoxy)-2-azaspiro[3.3]heptane
CID 167417942
N-[(1R,3S)-3-(3-chloro-4-cyanophenoxy)cyclopentyl]-4-methylbenzamide
CID 170390702
N-[3-(3-chloro-4-isocyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-3-fluoro-4-methylbenzamide
CID 170513653
[(3S,4R)-3-(3-chloro-4-isocyanophenoxy)-4-methylpiperidin-1-yl]-(4-methylphenyl)methanone
CID 170513891
[6-(3-chloro-4-isocyanophenoxy)-2-azaspiro[3.3]heptan-2-yl]-pyrimidin-5-ylmethanone
CID 167417704
N-[3-(3-chloro-4-isocyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-6-methylpyridine-3-carboxamide
CID 170513934
N-[(4aR,6R,8aR)-1-(3-chloro-4-isocyanophenyl)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-6-yl]-4-methylbenzamide
CID 170513801

Frequently Asked Questions

What is the IUPAC name of N-[2-(3-chloro-4-isocyanophenoxy)spiro[3.5]nonan-7-yl]-4-methylbenzamide?
The IUPAC name of N-[2-(3-chloro-4-isocyanophenoxy)spiro[3.5]nonan-7-yl]-4-methylbenzamide (CID 170513846) is N-[2-(3-chloro-4-isocyanophenoxy)spiro[3.5]nonan-7-yl]-4-methylbenzamide.
What is the SMILES notation for N-[2-(3-chloro-4-isocyanophenoxy)spiro[3.5]nonan-7-yl]-4-methylbenzamide?
The canonical SMILES for N-[2-(3-chloro-4-isocyanophenoxy)spiro[3.5]nonan-7-yl]-4-methylbenzamide is [C-]#[N+]c1ccc(OC2CC3(CCC(NC(=O)c4ccc(C)cc4)CC3)C2)cc1Cl.
What is the InChIKey of N-[2-(3-chloro-4-isocyanophenoxy)spiro[3.5]nonan-7-yl]-4-methylbenzamide?
The InChIKey is IIGYVEWQYMJHHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25ClN2O2/c1-16-3-5-17(6-4-16)23(28)27-18-9-11-24(12-10-18)14-20(15-24)29-19-7-8-22(26-2)21(25)13-19/h3-8,13,18,20H,9-12,14-15H2,1H3,(H,27,28).
What are the key properties of N-[2-(3-chloro-4-isocyanophenoxy)spiro[3.5]nonan-7-yl]-4-methylbenzamide?
N-[2-(3-chloro-4-isocyanophenoxy)spiro[3.5]nonan-7-yl]-4-methylbenzamide has a molecular weight of 408.93 g/mol, XLogP of 6.10, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3-chloro-4-isocyanophenoxy)spiro[3.5]nonan-7-yl]-4-methylbenzamide is sourced from PubChem (CID 170513846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).