(1S)-2,2-dichloro-1-methyl-N-[3-[4-(3-methylphenyl)piperazin-1-yl]propyl]cyclopropane-1-carboxamide

C19H27Cl2N3O — CID 38440773

IUPAC(1S)-2,2-dichloro-1-methyl-N-[3-[4-(3-methylphenyl)piperazin-1-yl]propyl]cyclopropane-1-carboxamide
SMILESCc1cccc(N2CCN(CCCNC(=O)[C@]3(C)CC3(Cl)Cl)CC2)c1
InChIInChI=1S/C19H27Cl2N3O/c1-15-5-3-6-16(13-15)24-11-9-23(10-12-24)8-4-7-22-17(25)18(2)14-19(18,20)21/h3,5-6,13H,4,7-12,14H2,1-2H3,(H,22,25)/t18-/m0/s1
InChIKeyQZJLMXXFWSLYJP-SFHVURJKSA-N
MW384.35 g/mol
LogP3.21
Rot. Bonds6

About (1S)-2,2-dichloro-1-methyl-N-[3-[4-(3-methylphenyl)piperazin-1-yl]propyl]cyclopropane-1-carboxamide

(1S)-2,2-dichloro-1-methyl-N-[3-[4-(3-methylphenyl)piperazin-1-yl]propyl]cyclopropane-1-carboxamide (PubChem CID 38440773) has the molecular formula C19H27Cl2N3O and a molecular weight of 384.35 g/mol. Its IUPAC name is (1S)-2,2-dichloro-1-methyl-N-[3-[4-(3-methylphenyl)piperazin-1-yl]propyl]cyclopropane-1-carboxamide.

Molecular Properties

Compound Name(1S)-2,2-dichloro-1-methyl-N-[3-[4-(3-methylphenyl)piperazin-1-yl]propyl]cyclopropane-1-carboxamide
PubChem CID38440773
Molecular FormulaC19H27Cl2N3O
Molecular Weight384.35 g/mol
Exact Mass383.15
IUPAC Name(1S)-2,2-dichloro-1-methyl-N-[3-[4-(3-methylphenyl)piperazin-1-yl]propyl]cyclopropane-1-carboxamide
SMILESCc1cccc(N2CCN(CCCNC(=O)[C@]3(C)CC3(Cl)Cl)CC2)c1
InChIInChI=1S/C19H27Cl2N3O/c1-15-5-3-6-16(13-15)24-11-9-23(10-12-24)8-4-7-22-17(25)18(2)14-19(18,20)21/h3,5-6,13H,4,7-12,14H2,1-2H3,(H,22,25)/t18-/m0/s1
InChIKeyQZJLMXXFWSLYJP-SFHVURJKSA-N
XLogP3.21
TPSA35.58 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.35
LogP ≤ 53.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

3,5-dimethyl-N-[4-[4-(3-methylphenyl)piperazin-1-yl]butyl]adamantane-1-carboxamide
CID 112821786
2-(4-chlorophenyl)-N-[3-[4-(3-methylphenyl)piperazin-1-yl]propyl]acetamide
CID 38440949
2-chloro-N-[3-[4-(3-methylphenyl)piperazin-1-yl]propyl]benzamide
CID 38441075
N-[3-[4-(3-methylphenyl)piperazin-1-yl]propyl]cyclobutanecarboxamide
CID 38440971
2,5-dimethyl-N-[4-[4-(3-methylphenyl)piperazin-1-yl]butyl]benzamide
CID 86981700
N-[3-[4-(3-methylphenyl)piperazin-1-yl]propyl]-4-pyrrol-1-ylbenzamide
CID 46447895
2-fluoro-N-[4-[4-(3-methylphenyl)piperazin-1-yl]butyl]benzamide
CID 39306024
2-methyl-1-[4-[4-(3-methylphenyl)piperazin-1-yl]butyl]guanidine;hydroiodide
CID 75532336
3-(3-chlorophenyl)-N-[4-[4-(3-methylphenyl)piperazin-1-yl]butyl]propanamide
CID 55662231
(E)-3-(2-bromophenyl)-N-[3-[4-(3-methylphenyl)piperazin-1-yl]propyl]prop-2-enamide
CID 32521505
N-[3-[4-(3-methylphenyl)piperazin-1-yl]propyl]-1,2,5-thiadiazole-3-carboxamide
CID 87010293
N-[3-[4-(3-methylphenyl)piperazin-1-yl]propyl]pyrazine-2-carboxamide
CID 38440983

Frequently Asked Questions

What is the IUPAC name of (1S)-2,2-dichloro-1-methyl-N-[3-[4-(3-methylphenyl)piperazin-1-yl]propyl]cyclopropane-1-carboxamide?
The IUPAC name of (1S)-2,2-dichloro-1-methyl-N-[3-[4-(3-methylphenyl)piperazin-1-yl]propyl]cyclopropane-1-carboxamide (CID 38440773) is (1S)-2,2-dichloro-1-methyl-N-[3-[4-(3-methylphenyl)piperazin-1-yl]propyl]cyclopropane-1-carboxamide.
What is the SMILES notation for (1S)-2,2-dichloro-1-methyl-N-[3-[4-(3-methylphenyl)piperazin-1-yl]propyl]cyclopropane-1-carboxamide?
The canonical SMILES for (1S)-2,2-dichloro-1-methyl-N-[3-[4-(3-methylphenyl)piperazin-1-yl]propyl]cyclopropane-1-carboxamide is Cc1cccc(N2CCN(CCCNC(=O)[C@]3(C)CC3(Cl)Cl)CC2)c1.
What is the InChIKey of (1S)-2,2-dichloro-1-methyl-N-[3-[4-(3-methylphenyl)piperazin-1-yl]propyl]cyclopropane-1-carboxamide?
The InChIKey is QZJLMXXFWSLYJP-SFHVURJKSA-N. The full InChI is InChI=1S/C19H27Cl2N3O/c1-15-5-3-6-16(13-15)24-11-9-23(10-12-24)8-4-7-22-17(25)18(2)14-19(18,20)21/h3,5-6,13H,4,7-12,14H2,1-2H3,(H,22,25)/t18-/m0/s1.
What are the key properties of (1S)-2,2-dichloro-1-methyl-N-[3-[4-(3-methylphenyl)piperazin-1-yl]propyl]cyclopropane-1-carboxamide?
(1S)-2,2-dichloro-1-methyl-N-[3-[4-(3-methylphenyl)piperazin-1-yl]propyl]cyclopropane-1-carboxamide has a molecular weight of 384.35 g/mol, XLogP of 3.21, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-2,2-dichloro-1-methyl-N-[3-[4-(3-methylphenyl)piperazin-1-yl]propyl]cyclopropane-1-carboxamide is sourced from PubChem (CID 38440773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).