[4-(4-chlorophenyl)piperidin-1-yl] N-[4-[3-[acetyl(methyl)amino]azetidin-1-yl]phenyl]carbamate

C24H29ClN4O3 — CID 91391170

IUPAC[4-(4-chlorophenyl)piperidin-1-yl] N-[4-[3-[acetyl(methyl)amino]azetidin-1-yl]phenyl]carbamate
SMILESCC(=O)N(C)C1CN(c2ccc(NC(=O)ON3CCC(c4ccc(Cl)cc4)CC3)cc2)C1
InChIInChI=1S/C24H29ClN4O3/c1-17(30)27(2)23-15-28(16-23)22-9-7-21(8-10-22)26-24(31)32-29-13-11-19(12-14-29)18-3-5-20(25)6-4-18/h3-10,19,23H,11-16H2,1-2H3,(H,26,31)
InChIKeyKQOQZXTXJIMMLQ-UHFFFAOYSA-N
MW456.97 g/mol
LogP4.35
Rot. Bonds5

About [4-(4-chlorophenyl)piperidin-1-yl] N-[4-[3-[acetyl(methyl)amino]azetidin-1-yl]phenyl]carbamate

[4-(4-chlorophenyl)piperidin-1-yl] N-[4-[3-[acetyl(methyl)amino]azetidin-1-yl]phenyl]carbamate (PubChem CID 91391170) has the molecular formula C24H29ClN4O3 and a molecular weight of 456.97 g/mol. Its IUPAC name is [4-(4-chlorophenyl)piperidin-1-yl] N-[4-[3-[acetyl(methyl)amino]azetidin-1-yl]phenyl]carbamate.

Molecular Properties

Compound Name[4-(4-chlorophenyl)piperidin-1-yl] N-[4-[3-[acetyl(methyl)amino]azetidin-1-yl]phenyl]carbamate
PubChem CID91391170
Molecular FormulaC24H29ClN4O3
Molecular Weight456.97 g/mol
Exact Mass456.19
IUPAC Name[4-(4-chlorophenyl)piperidin-1-yl] N-[4-[3-[acetyl(methyl)amino]azetidin-1-yl]phenyl]carbamate
SMILESCC(=O)N(C)C1CN(c2ccc(NC(=O)ON3CCC(c4ccc(Cl)cc4)CC3)cc2)C1
InChIInChI=1S/C24H29ClN4O3/c1-17(30)27(2)23-15-28(16-23)22-9-7-21(8-10-22)26-24(31)32-29-13-11-19(12-14-29)18-3-5-20(25)6-4-18/h3-10,19,23H,11-16H2,1-2H3,(H,26,31)
InChIKeyKQOQZXTXJIMMLQ-UHFFFAOYSA-N
XLogP4.35
TPSA65.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.97
LogP ≤ 54.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[4-(4-chlorophenyl)piperidin-1-yl] N-[4-[3-[acetyl(methyl)amino]pyrrolidin-1-yl]-3-fluorophenyl]carbamate
CID 90950604
N-[4-[3-[acetyl(methyl)amino]pyrrolidin-1-yl]phenyl]-2-[4-(4-chlorophenyl)piperidin-1-yl]acetamide
CID 58867616
4-(4-chlorophenyl)-N-[4-[3-(dimethylamino)-4-hydroxypyrrolidin-1-yl]phenyl]piperidine-1-carboxamide
CID 58867575
4-(4-chlorophenyl)-N-[4-[(3R)-3-[methyl(pyrimidin-2-yl)amino]pyrrolidin-1-yl]phenyl]piperidine-1-carboxamide
CID 58867411
4-(4-chlorophenyl)-N-[4-[3-methyl-4-(methylaminomethyl)pyrrolidin-1-yl]phenyl]piperidine-1-carboxamide
CID 143182310
N-[4-[3-(dimethylamino)pyrrolidin-1-yl]phenyl]-4-(4-methylphenyl)piperidine-1-carboxamide
CID 58866822
4-(4-chlorophenyl)-N-[4-[3-[3-(dimethylamino)-2-oxopyrrolidin-1-yl]pyrrolidin-1-yl]phenyl]piperidine-1-carboxamide;molecular hydrogen
CID 160666769
2-chloro-N-[4-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]phenyl]acetamide
CID 67147914
N-[4-[3-[acetyl(methyl)amino]pyrrolidin-1-yl]phenyl]-4-(4-methylphenoxy)piperidine-1-carboxamide
CID 58867051
4-(4-chlorophenyl)-N-[4-[3-(dimethylamino)pyrrolidin-1-yl]phenyl]-3,6-dihydro-2H-pyridine-1-carboxamide
CID 58867035
(2R,8aR)-N-[4-[4-[(4-chlorobenzoyl)-methylamino]cyclohexyl]phenyl]-1,2,3,5,6,7,8,8a-octahydroindolizine-2-carboxamide
CID 98292434
(2S,8aS)-N-[4-[4-[(4-chlorobenzoyl)-methylamino]cyclohexyl]phenyl]-1,2,3,5,6,7,8,8a-octahydroindolizine-2-carboxamide
CID 98878065

Frequently Asked Questions

What is the IUPAC name of [4-(4-chlorophenyl)piperidin-1-yl] N-[4-[3-[acetyl(methyl)amino]azetidin-1-yl]phenyl]carbamate?
The IUPAC name of [4-(4-chlorophenyl)piperidin-1-yl] N-[4-[3-[acetyl(methyl)amino]azetidin-1-yl]phenyl]carbamate (CID 91391170) is [4-(4-chlorophenyl)piperidin-1-yl] N-[4-[3-[acetyl(methyl)amino]azetidin-1-yl]phenyl]carbamate.
What is the SMILES notation for [4-(4-chlorophenyl)piperidin-1-yl] N-[4-[3-[acetyl(methyl)amino]azetidin-1-yl]phenyl]carbamate?
The canonical SMILES for [4-(4-chlorophenyl)piperidin-1-yl] N-[4-[3-[acetyl(methyl)amino]azetidin-1-yl]phenyl]carbamate is CC(=O)N(C)C1CN(c2ccc(NC(=O)ON3CCC(c4ccc(Cl)cc4)CC3)cc2)C1.
What is the InChIKey of [4-(4-chlorophenyl)piperidin-1-yl] N-[4-[3-[acetyl(methyl)amino]azetidin-1-yl]phenyl]carbamate?
The InChIKey is KQOQZXTXJIMMLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29ClN4O3/c1-17(30)27(2)23-15-28(16-23)22-9-7-21(8-10-22)26-24(31)32-29-13-11-19(12-14-29)18-3-5-20(25)6-4-18/h3-10,19,23H,11-16H2,1-2H3,(H,26,31).
What are the key properties of [4-(4-chlorophenyl)piperidin-1-yl] N-[4-[3-[acetyl(methyl)amino]azetidin-1-yl]phenyl]carbamate?
[4-(4-chlorophenyl)piperidin-1-yl] N-[4-[3-[acetyl(methyl)amino]azetidin-1-yl]phenyl]carbamate has a molecular weight of 456.97 g/mol, XLogP of 4.35, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(4-chlorophenyl)piperidin-1-yl] N-[4-[3-[acetyl(methyl)amino]azetidin-1-yl]phenyl]carbamate is sourced from PubChem (CID 91391170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).