N-[3-[1-[5-[[(E)-3-(3,4-dichlorophenyl)prop-2-enoyl]amino]pentyl]piperidin-3-yl]propyl]-1,3-benzodioxole-5-carboxamide

C30H37Cl2N3O4 — CID 45481405

IUPACN-[3-[1-[5-[[(E)-3-(3,4-dichlorophenyl)prop-2-enoyl]amino]pentyl]piperidin-3-yl]propyl]-1,3-benzodioxole-5-carboxamide
SMILESO=C(/C=C/c1ccc(Cl)c(Cl)c1)NCCCCCN1CCCC(CCCNC(=O)c2ccc3c(c2)OCO3)C1
InChIInChI=1S/C30H37Cl2N3O4/c31-25-11-8-22(18-26(25)32)9-13-29(36)33-14-2-1-3-16-35-17-5-7-23(20-35)6-4-15-34-30(37)24-10-12-27-28(19-24)39-21-38-27/h8-13,18-19,23H,1-7,14-17,20-21H2,(H,33,36)(H,34,37)/b13-9+
InChIKeyJBRADNIHEDHWFN-UKTHLTGXSA-N
MW574.55 g/mol
LogP5.94
Rot. Bonds13

About N-[3-[1-[5-[[(E)-3-(3,4-dichlorophenyl)prop-2-enoyl]amino]pentyl]piperidin-3-yl]propyl]-1,3-benzodioxole-5-carboxamide

N-[3-[1-[5-[[(E)-3-(3,4-dichlorophenyl)prop-2-enoyl]amino]pentyl]piperidin-3-yl]propyl]-1,3-benzodioxole-5-carboxamide (PubChem CID 45481405) has the molecular formula C30H37Cl2N3O4 and a molecular weight of 574.55 g/mol. Its IUPAC name is N-[3-[1-[5-[[(E)-3-(3,4-dichlorophenyl)prop-2-enoyl]amino]pentyl]piperidin-3-yl]propyl]-1,3-benzodioxole-5-carboxamide.

Molecular Properties

Compound NameN-[3-[1-[5-[[(E)-3-(3,4-dichlorophenyl)prop-2-enoyl]amino]pentyl]piperidin-3-yl]propyl]-1,3-benzodioxole-5-carboxamide
PubChem CID45481405
Molecular FormulaC30H37Cl2N3O4
Molecular Weight574.55 g/mol
Exact Mass573.22
IUPAC NameN-[3-[1-[5-[[(E)-3-(3,4-dichlorophenyl)prop-2-enoyl]amino]pentyl]piperidin-3-yl]propyl]-1,3-benzodioxole-5-carboxamide
SMILESO=C(/C=C/c1ccc(Cl)c(Cl)c1)NCCCCCN1CCCC(CCCNC(=O)c2ccc3c(c2)OCO3)C1
InChIInChI=1S/C30H37Cl2N3O4/c31-25-11-8-22(18-26(25)32)9-13-29(36)33-14-2-1-3-16-35-17-5-7-23(20-35)6-4-15-34-30(37)24-10-12-27-28(19-24)39-21-38-27/h8-13,18-19,23H,1-7,14-17,20-21H2,(H,33,36)(H,34,37)/b13-9+
InChIKeyJBRADNIHEDHWFN-UKTHLTGXSA-N
XLogP5.94
TPSA79.90 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500574.55
LogP ≤ 55.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze N-[3-[1-[5-[[(E)-3-(3,4-dichlorophenyl)prop-2-enoyl]amino]pentyl]piperidin-3-yl]propyl]-1,3-benzodioxole-5-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[3-[1-[5-[3-(3,4-dichlorophenyl)prop-2-enoylamino]pentyl]piperidin-3-yl]propyl]-1,3-benzodioxole-5-carboxamide
CID 44533719
N-[3-[1-[5-[[(E)-3-(3,4-dichlorophenyl)prop-2-enoyl]amino]pentyl]piperidin-3-yl]propyl]thiophene-2-carboxamide
CID 45481172
3-(3,4-dichlorophenyl)-N-[5-[3-[3-[[3-(trifluoromethyl)phenyl]sulfonylamino]propyl]piperidin-1-yl]pentyl]prop-2-enamide
CID 44533732
(E)-N-[3-[1-[5-[[(E)-3-(3,4-dichlorophenyl)prop-2-enoyl]amino]pentyl]piperidin-4-yl]propyl]-3-phenylprop-2-enamide
CID 45481261
(E)-3-(1,3-benzodioxol-5-yl)-N-[8-[[(E)-3-(1,3-benzodioxol-5-yl)prop-2-enoyl]amino]octyl]prop-2-enamide
CID 6306583
(E)-3-(1,3-benzodioxol-5-yl)-N-[2-(1-methylpiperidin-4-yl)ethyl]prop-2-enamide
CID 99970851
(E)-3-(1,3-benzodioxol-5-yl)-N-octadecylprop-2-enamide
CID 10765688
6-[[(E)-3-(1,3-benzodioxol-5-yl)prop-2-enoyl]amino]hexanoic acid
CID 23092236
N-[3-[1-[5-[[(E)-3-(3,4-dichlorophenyl)prop-2-enoyl]amino]pentyl]piperidin-4-yl]propyl]-2-phenylcyclopropane-1-carboxamide
CID 45481472
(E)-3-(1,3-benzodioxol-5-yl)-N-(2-morpholin-4-ylethyl)prop-2-enamide
CID 842683
(Z)-3-(1,3-benzodioxol-5-yl)-1-(3,4-dichlorophenyl)prop-2-en-1-one
CID 51665567
(E)-3-(4-chlorophenyl)-N-[5-[4-[3-(3,4-dichlorophenyl)prop-2-enoyl]piperazin-1-yl]pentyl]prop-2-enamide
CID 44529356

Frequently Asked Questions

What is the IUPAC name of N-[3-[1-[5-[[(E)-3-(3,4-dichlorophenyl)prop-2-enoyl]amino]pentyl]piperidin-3-yl]propyl]-1,3-benzodioxole-5-carboxamide?
The IUPAC name of N-[3-[1-[5-[[(E)-3-(3,4-dichlorophenyl)prop-2-enoyl]amino]pentyl]piperidin-3-yl]propyl]-1,3-benzodioxole-5-carboxamide (CID 45481405) is N-[3-[1-[5-[[(E)-3-(3,4-dichlorophenyl)prop-2-enoyl]amino]pentyl]piperidin-3-yl]propyl]-1,3-benzodioxole-5-carboxamide.
What is the SMILES notation for N-[3-[1-[5-[[(E)-3-(3,4-dichlorophenyl)prop-2-enoyl]amino]pentyl]piperidin-3-yl]propyl]-1,3-benzodioxole-5-carboxamide?
The canonical SMILES for N-[3-[1-[5-[[(E)-3-(3,4-dichlorophenyl)prop-2-enoyl]amino]pentyl]piperidin-3-yl]propyl]-1,3-benzodioxole-5-carboxamide is O=C(/C=C/c1ccc(Cl)c(Cl)c1)NCCCCCN1CCCC(CCCNC(=O)c2ccc3c(c2)OCO3)C1.
What is the InChIKey of N-[3-[1-[5-[[(E)-3-(3,4-dichlorophenyl)prop-2-enoyl]amino]pentyl]piperidin-3-yl]propyl]-1,3-benzodioxole-5-carboxamide?
The InChIKey is JBRADNIHEDHWFN-UKTHLTGXSA-N. The full InChI is InChI=1S/C30H37Cl2N3O4/c31-25-11-8-22(18-26(25)32)9-13-29(36)33-14-2-1-3-16-35-17-5-7-23(20-35)6-4-15-34-30(37)24-10-12-27-28(19-24)39-21-38-27/h8-13,18-19,23H,1-7,14-17,20-21H2,(H,33,36)(H,34,37)/b13-9+.
What are the key properties of N-[3-[1-[5-[[(E)-3-(3,4-dichlorophenyl)prop-2-enoyl]amino]pentyl]piperidin-3-yl]propyl]-1,3-benzodioxole-5-carboxamide?
N-[3-[1-[5-[[(E)-3-(3,4-dichlorophenyl)prop-2-enoyl]amino]pentyl]piperidin-3-yl]propyl]-1,3-benzodioxole-5-carboxamide has a molecular weight of 574.55 g/mol, XLogP of 5.94, 13 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[1-[5-[[(E)-3-(3,4-dichlorophenyl)prop-2-enoyl]amino]pentyl]piperidin-3-yl]propyl]-1,3-benzodioxole-5-carboxamide is sourced from PubChem (CID 45481405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).