4-[(3-anilinophenyl)carbamoylamino]-2-methoxy-N-(3-piperidin-1-ylpropyl)benzamide

C29H35N5O3 — CID 10436090

IUPAC4-[(3-anilinophenyl)carbamoylamino]-2-methoxy-N-(3-piperidin-1-ylpropyl)benzamide
SMILESCOc1cc(NC(=O)Nc2cccc(Nc3ccccc3)c2)ccc1C(=O)NCCCN1CCCCC1
InChIInChI=1S/C29H35N5O3/c1-37-27-21-25(14-15-26(27)28(35)30-16-9-19-34-17-6-3-7-18-34)33-29(36)32-24-13-8-12-23(20-24)31-22-10-4-2-5-11-22/h2,4-5,8,10-15,20-21,31H,3,6-7,9,16-19H2,1H3,(H,30,35)(H2,32,33,36)
InChIKeyNTZAIBPEXMVHAW-UHFFFAOYSA-N
MW501.63 g/mol
LogP5.69
Rot. Bonds10

About 4-[(3-anilinophenyl)carbamoylamino]-2-methoxy-N-(3-piperidin-1-ylpropyl)benzamide

4-[(3-anilinophenyl)carbamoylamino]-2-methoxy-N-(3-piperidin-1-ylpropyl)benzamide (PubChem CID 10436090) has the molecular formula C29H35N5O3 and a molecular weight of 501.63 g/mol. Its IUPAC name is 4-[(3-anilinophenyl)carbamoylamino]-2-methoxy-N-(3-piperidin-1-ylpropyl)benzamide.

Molecular Properties

Compound Name4-[(3-anilinophenyl)carbamoylamino]-2-methoxy-N-(3-piperidin-1-ylpropyl)benzamide
PubChem CID10436090
Molecular FormulaC29H35N5O3
Molecular Weight501.63 g/mol
Exact Mass501.27
IUPAC Name4-[(3-anilinophenyl)carbamoylamino]-2-methoxy-N-(3-piperidin-1-ylpropyl)benzamide
SMILESCOc1cc(NC(=O)Nc2cccc(Nc3ccccc3)c2)ccc1C(=O)NCCCN1CCCCC1
InChIInChI=1S/C29H35N5O3/c1-37-27-21-25(14-15-26(27)28(35)30-16-9-19-34-17-6-3-7-18-34)33-29(36)32-24-13-8-12-23(20-24)31-22-10-4-2-5-11-22/h2,4-5,8,10-15,20-21,31H,3,6-7,9,16-19H2,1H3,(H,30,35)(H2,32,33,36)
InChIKeyNTZAIBPEXMVHAW-UHFFFAOYSA-N
XLogP5.69
TPSA94.73 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500501.63
LogP ≤ 55.69
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[(3-anilinophenyl)carbamoylamino]-2-methoxy-N-(3-piperidin-1-ylpropyl)benzamide?
The IUPAC name of 4-[(3-anilinophenyl)carbamoylamino]-2-methoxy-N-(3-piperidin-1-ylpropyl)benzamide (CID 10436090) is 4-[(3-anilinophenyl)carbamoylamino]-2-methoxy-N-(3-piperidin-1-ylpropyl)benzamide.
What is the SMILES notation for 4-[(3-anilinophenyl)carbamoylamino]-2-methoxy-N-(3-piperidin-1-ylpropyl)benzamide?
The canonical SMILES for 4-[(3-anilinophenyl)carbamoylamino]-2-methoxy-N-(3-piperidin-1-ylpropyl)benzamide is COc1cc(NC(=O)Nc2cccc(Nc3ccccc3)c2)ccc1C(=O)NCCCN1CCCCC1.
What is the InChIKey of 4-[(3-anilinophenyl)carbamoylamino]-2-methoxy-N-(3-piperidin-1-ylpropyl)benzamide?
The InChIKey is NTZAIBPEXMVHAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H35N5O3/c1-37-27-21-25(14-15-26(27)28(35)30-16-9-19-34-17-6-3-7-18-34)33-29(36)32-24-13-8-12-23(20-24)31-22-10-4-2-5-11-22/h2,4-5,8,10-15,20-21,31H,3,6-7,9,16-19H2,1H3,(H,30,35)(H2,32,33,36).
What are the key properties of 4-[(3-anilinophenyl)carbamoylamino]-2-methoxy-N-(3-piperidin-1-ylpropyl)benzamide?
4-[(3-anilinophenyl)carbamoylamino]-2-methoxy-N-(3-piperidin-1-ylpropyl)benzamide has a molecular weight of 501.63 g/mol, XLogP of 5.69, 10 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3-anilinophenyl)carbamoylamino]-2-methoxy-N-(3-piperidin-1-ylpropyl)benzamide is sourced from PubChem (CID 10436090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).