4-[1-[(2S)-6-azaspiro[2.5]octan-2-yl]propan-2-ylamino]-2-chloro-N,N-dimethylbenzamide

C19H28ClN3O — CID 134442113

IUPAC4-[1-[(2S)-6-azaspiro[2.5]octan-2-yl]propan-2-ylamino]-2-chloro-N,N-dimethylbenzamide
SMILESCC(C[C@@H]1CC12CCNCC2)Nc1ccc(C(=O)N(C)C)c(Cl)c1
InChIInChI=1S/C19H28ClN3O/c1-13(10-14-12-19(14)6-8-21-9-7-19)22-15-4-5-16(17(20)11-15)18(24)23(2)3/h4-5,11,13-14,21-22H,6-10,12H2,1-3H3/t13?,14-/m1/s1
InChIKeyLANSPHQBMVZADG-ARLHGKGLSA-N
MW349.91 g/mol
LogP3.62
Rot. Bonds5

About 4-[1-[(2S)-6-azaspiro[2.5]octan-2-yl]propan-2-ylamino]-2-chloro-N,N-dimethylbenzamide

4-[1-[(2S)-6-azaspiro[2.5]octan-2-yl]propan-2-ylamino]-2-chloro-N,N-dimethylbenzamide (PubChem CID 134442113) has the molecular formula C19H28ClN3O and a molecular weight of 349.91 g/mol. Its IUPAC name is 4-[1-[(2S)-6-azaspiro[2.5]octan-2-yl]propan-2-ylamino]-2-chloro-N,N-dimethylbenzamide.

Molecular Properties

Compound Name4-[1-[(2S)-6-azaspiro[2.5]octan-2-yl]propan-2-ylamino]-2-chloro-N,N-dimethylbenzamide
PubChem CID134442113
Molecular FormulaC19H28ClN3O
Molecular Weight349.91 g/mol
Exact Mass349.19
IUPAC Name4-[1-[(2S)-6-azaspiro[2.5]octan-2-yl]propan-2-ylamino]-2-chloro-N,N-dimethylbenzamide
SMILESCC(C[C@@H]1CC12CCNCC2)Nc1ccc(C(=O)N(C)C)c(Cl)c1
InChIInChI=1S/C19H28ClN3O/c1-13(10-14-12-19(14)6-8-21-9-7-19)22-15-4-5-16(17(20)11-15)18(24)23(2)3/h4-5,11,13-14,21-22H,6-10,12H2,1-3H3/t13?,14-/m1/s1
InChIKeyLANSPHQBMVZADG-ARLHGKGLSA-N
XLogP3.62
TPSA44.37 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.91
LogP ≤ 53.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[1-[(2S)-6-azaspiro[2.5]octan-2-yl]propan-2-ylamino]-2-chloro-N,N-dimethylbenzamide?
The IUPAC name of 4-[1-[(2S)-6-azaspiro[2.5]octan-2-yl]propan-2-ylamino]-2-chloro-N,N-dimethylbenzamide (CID 134442113) is 4-[1-[(2S)-6-azaspiro[2.5]octan-2-yl]propan-2-ylamino]-2-chloro-N,N-dimethylbenzamide.
What is the SMILES notation for 4-[1-[(2S)-6-azaspiro[2.5]octan-2-yl]propan-2-ylamino]-2-chloro-N,N-dimethylbenzamide?
The canonical SMILES for 4-[1-[(2S)-6-azaspiro[2.5]octan-2-yl]propan-2-ylamino]-2-chloro-N,N-dimethylbenzamide is CC(C[C@@H]1CC12CCNCC2)Nc1ccc(C(=O)N(C)C)c(Cl)c1.
What is the InChIKey of 4-[1-[(2S)-6-azaspiro[2.5]octan-2-yl]propan-2-ylamino]-2-chloro-N,N-dimethylbenzamide?
The InChIKey is LANSPHQBMVZADG-ARLHGKGLSA-N. The full InChI is InChI=1S/C19H28ClN3O/c1-13(10-14-12-19(14)6-8-21-9-7-19)22-15-4-5-16(17(20)11-15)18(24)23(2)3/h4-5,11,13-14,21-22H,6-10,12H2,1-3H3/t13?,14-/m1/s1.
What are the key properties of 4-[1-[(2S)-6-azaspiro[2.5]octan-2-yl]propan-2-ylamino]-2-chloro-N,N-dimethylbenzamide?
4-[1-[(2S)-6-azaspiro[2.5]octan-2-yl]propan-2-ylamino]-2-chloro-N,N-dimethylbenzamide has a molecular weight of 349.91 g/mol, XLogP of 3.62, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-[(2S)-6-azaspiro[2.5]octan-2-yl]propan-2-ylamino]-2-chloro-N,N-dimethylbenzamide is sourced from PubChem (CID 134442113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).