N-(3-chloro-4-piperidin-1-ylphenyl)-4-(2-methyl-1,3-dioxolan-2-yl)piperidine-1-carboxamide

C21H30ClN3O3 — CID 71849114

IUPACN-(3-chloro-4-piperidin-1-ylphenyl)-4-(2-methyl-1,3-dioxolan-2-yl)piperidine-1-carboxamide
SMILESCC1(C2CCN(C(=O)Nc3ccc(N4CCCCC4)c(Cl)c3)CC2)OCCO1
InChIInChI=1S/C21H30ClN3O3/c1-21(27-13-14-28-21)16-7-11-25(12-8-16)20(26)23-17-5-6-19(18(22)15-17)24-9-3-2-4-10-24/h5-6,15-16H,2-4,7-14H2,1H3,(H,23,26)
InChIKeyJBGUPXVWWPIYEG-UHFFFAOYSA-N
MW407.94 g/mol
LogP4.34
Rot. Bonds3

About N-(3-chloro-4-piperidin-1-ylphenyl)-4-(2-methyl-1,3-dioxolan-2-yl)piperidine-1-carboxamide

N-(3-chloro-4-piperidin-1-ylphenyl)-4-(2-methyl-1,3-dioxolan-2-yl)piperidine-1-carboxamide (PubChem CID 71849114) has the molecular formula C21H30ClN3O3 and a molecular weight of 407.94 g/mol. Its IUPAC name is N-(3-chloro-4-piperidin-1-ylphenyl)-4-(2-methyl-1,3-dioxolan-2-yl)piperidine-1-carboxamide.

Molecular Properties

Compound NameN-(3-chloro-4-piperidin-1-ylphenyl)-4-(2-methyl-1,3-dioxolan-2-yl)piperidine-1-carboxamide
PubChem CID71849114
Molecular FormulaC21H30ClN3O3
Molecular Weight407.94 g/mol
Exact Mass407.20
IUPAC NameN-(3-chloro-4-piperidin-1-ylphenyl)-4-(2-methyl-1,3-dioxolan-2-yl)piperidine-1-carboxamide
SMILESCC1(C2CCN(C(=O)Nc3ccc(N4CCCCC4)c(Cl)c3)CC2)OCCO1
InChIInChI=1S/C21H30ClN3O3/c1-21(27-13-14-28-21)16-7-11-25(12-8-16)20(26)23-17-5-6-19(18(22)15-17)24-9-3-2-4-10-24/h5-6,15-16H,2-4,7-14H2,1H3,(H,23,26)
InChIKeyJBGUPXVWWPIYEG-UHFFFAOYSA-N
XLogP4.34
TPSA54.04 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.94
LogP ≤ 54.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Related Compounds

(3R)-N-(3-chloro-4-piperidin-1-ylphenyl)-3-hydroxypiperidine-1-carboxamide
CID 94819719
N-(3-chloro-4-piperidin-1-ylphenyl)-2-(oxolan-2-ylmethoxy)propanamide
CID 48861457
N-(3-chloro-4-methylphenyl)-4-[(2S)-oxolane-2-carbonyl]piperazine-1-carboxamide
CID 2476720
1-[(3-chloro-4-pyrazol-1-ylphenyl)carbamoyl]piperidine-4-carboxylic acid
CID 122078984
(2S)-2-chloro-N-(3-chloro-4-pyrrolidin-1-ylphenyl)propanamide
CID 51670700
4-acetyl-N-(3-chloro-4-methylphenyl)-1,4-diazepane-1-carboxamide
CID 23907940
N-(3-chloro-4-piperidin-1-ylphenyl)-2-methoxyacetamide
CID 47296916
N-(3-chloro-4-fluorophenyl)piperidine-1-carboxamide
CID 108987923
N-(3-chloro-4-methylphenyl)-4-(6-piperidin-1-ylpyrimidin-4-yl)piperazine-1-carboxamide
CID 56921239
N-(3-chloro-4-methylphenyl)-4-hydroxy-4-methylpiperidine-1-carboxamide
CID 80703460
N-(3-chloro-4-methylphenyl)-4-cyclopentylpiperazine-1-carboxamide
CID 17185093
N-(3-chloro-4-pyrrolidin-1-ylphenyl)-3,4-dimethylbenzamide
CID 833887

Frequently Asked Questions

What is the IUPAC name of N-(3-chloro-4-piperidin-1-ylphenyl)-4-(2-methyl-1,3-dioxolan-2-yl)piperidine-1-carboxamide?
The IUPAC name of N-(3-chloro-4-piperidin-1-ylphenyl)-4-(2-methyl-1,3-dioxolan-2-yl)piperidine-1-carboxamide (CID 71849114) is N-(3-chloro-4-piperidin-1-ylphenyl)-4-(2-methyl-1,3-dioxolan-2-yl)piperidine-1-carboxamide.
What is the SMILES notation for N-(3-chloro-4-piperidin-1-ylphenyl)-4-(2-methyl-1,3-dioxolan-2-yl)piperidine-1-carboxamide?
The canonical SMILES for N-(3-chloro-4-piperidin-1-ylphenyl)-4-(2-methyl-1,3-dioxolan-2-yl)piperidine-1-carboxamide is CC1(C2CCN(C(=O)Nc3ccc(N4CCCCC4)c(Cl)c3)CC2)OCCO1.
What is the InChIKey of N-(3-chloro-4-piperidin-1-ylphenyl)-4-(2-methyl-1,3-dioxolan-2-yl)piperidine-1-carboxamide?
The InChIKey is JBGUPXVWWPIYEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30ClN3O3/c1-21(27-13-14-28-21)16-7-11-25(12-8-16)20(26)23-17-5-6-19(18(22)15-17)24-9-3-2-4-10-24/h5-6,15-16H,2-4,7-14H2,1H3,(H,23,26).
What are the key properties of N-(3-chloro-4-piperidin-1-ylphenyl)-4-(2-methyl-1,3-dioxolan-2-yl)piperidine-1-carboxamide?
N-(3-chloro-4-piperidin-1-ylphenyl)-4-(2-methyl-1,3-dioxolan-2-yl)piperidine-1-carboxamide has a molecular weight of 407.94 g/mol, XLogP of 4.34, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-chloro-4-piperidin-1-ylphenyl)-4-(2-methyl-1,3-dioxolan-2-yl)piperidine-1-carboxamide is sourced from PubChem (CID 71849114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).