[1-[3-(3-carbonochloridoyl-N-methylanilino)-3-oxopropyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate

C29H30ClN3O4 — CID 87142692

IUPAC[1-[3-(3-carbonochloridoyl-N-methylanilino)-3-oxopropyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate
SMILESCN(C(=O)CCN1CCC(OC(=O)Nc2ccccc2-c2ccccc2)CC1)c1cccc(C(=O)Cl)c1
InChIInChI=1S/C29H30ClN3O4/c1-32(23-11-7-10-22(20-23)28(30)35)27(34)16-19-33-17-14-24(15-18-33)37-29(36)31-26-13-6-5-12-25(26)21-8-3-2-4-9-21/h2-13,20,24H,14-19H2,1H3,(H,31,36)
InChIKeyPICKUKLYPRLAHD-UHFFFAOYSA-N
MW520.03 g/mol
LogP5.80
Rot. Bonds8

About [1-[3-(3-carbonochloridoyl-N-methylanilino)-3-oxopropyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate

[1-[3-(3-carbonochloridoyl-N-methylanilino)-3-oxopropyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate (PubChem CID 87142692) has the molecular formula C29H30ClN3O4 and a molecular weight of 520.03 g/mol. Its IUPAC name is [1-[3-(3-carbonochloridoyl-N-methylanilino)-3-oxopropyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate.

Molecular Properties

Compound Name[1-[3-(3-carbonochloridoyl-N-methylanilino)-3-oxopropyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate
PubChem CID87142692
Molecular FormulaC29H30ClN3O4
Molecular Weight520.03 g/mol
Exact Mass519.19
IUPAC Name[1-[3-(3-carbonochloridoyl-N-methylanilino)-3-oxopropyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate
SMILESCN(C(=O)CCN1CCC(OC(=O)Nc2ccccc2-c2ccccc2)CC1)c1cccc(C(=O)Cl)c1
InChIInChI=1S/C29H30ClN3O4/c1-32(23-11-7-10-22(20-23)28(30)35)27(34)16-19-33-17-14-24(15-18-33)37-29(36)31-26-13-6-5-12-25(26)21-8-3-2-4-9-21/h2-13,20,24H,14-19H2,1H3,(H,31,36)
InChIKeyPICKUKLYPRLAHD-UHFFFAOYSA-N
XLogP5.80
TPSA78.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500520.03
LogP ≤ 55.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [1-[3-(3-carbonochloridoyl-N-methylanilino)-3-oxopropyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate?
The IUPAC name of [1-[3-(3-carbonochloridoyl-N-methylanilino)-3-oxopropyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate (CID 87142692) is [1-[3-(3-carbonochloridoyl-N-methylanilino)-3-oxopropyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate.
What is the SMILES notation for [1-[3-(3-carbonochloridoyl-N-methylanilino)-3-oxopropyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate?
The canonical SMILES for [1-[3-(3-carbonochloridoyl-N-methylanilino)-3-oxopropyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate is CN(C(=O)CCN1CCC(OC(=O)Nc2ccccc2-c2ccccc2)CC1)c1cccc(C(=O)Cl)c1.
What is the InChIKey of [1-[3-(3-carbonochloridoyl-N-methylanilino)-3-oxopropyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate?
The InChIKey is PICKUKLYPRLAHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30ClN3O4/c1-32(23-11-7-10-22(20-23)28(30)35)27(34)16-19-33-17-14-24(15-18-33)37-29(36)31-26-13-6-5-12-25(26)21-8-3-2-4-9-21/h2-13,20,24H,14-19H2,1H3,(H,31,36).
What are the key properties of [1-[3-(3-carbonochloridoyl-N-methylanilino)-3-oxopropyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate?
[1-[3-(3-carbonochloridoyl-N-methylanilino)-3-oxopropyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate has a molecular weight of 520.03 g/mol, XLogP of 5.80, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[3-(3-carbonochloridoyl-N-methylanilino)-3-oxopropyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate is sourced from PubChem (CID 87142692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).