(E)-3-(3,4-dichlorophenyl)-N-[5-[4-[(3-methoxyphenyl)carbamoylamino]piperidin-1-yl]pentyl]prop-2-enamide

C27H34Cl2N4O3 — CID 44533519

IUPAC(E)-3-(3,4-dichlorophenyl)-N-[5-[4-[(3-methoxyphenyl)carbamoylamino]piperidin-1-yl]pentyl]prop-2-enamide
SMILESCOc1cccc(NC(=O)NC2CCN(CCCCCNC(=O)/C=C/c3ccc(Cl)c(Cl)c3)CC2)c1
InChIInChI=1S/C27H34Cl2N4O3/c1-36-23-7-5-6-22(19-23)32-27(35)31-21-12-16-33(17-13-21)15-4-2-3-14-30-26(34)11-9-20-8-10-24(28)25(29)18-20/h5-11,18-19,21H,2-4,12-17H2,1H3,(H,30,34)(H2,31,32,35)/b11-9+
InChIKeyCUMDJBLLBKVYBR-PKNBQFBNSA-N
MW533.50 g/mol
LogP5.59
Rot. Bonds11

About (E)-3-(3,4-dichlorophenyl)-N-[5-[4-[(3-methoxyphenyl)carbamoylamino]piperidin-1-yl]pentyl]prop-2-enamide

(E)-3-(3,4-dichlorophenyl)-N-[5-[4-[(3-methoxyphenyl)carbamoylamino]piperidin-1-yl]pentyl]prop-2-enamide (PubChem CID 44533519) has the molecular formula C27H34Cl2N4O3 and a molecular weight of 533.50 g/mol. Its IUPAC name is (E)-3-(3,4-dichlorophenyl)-N-[5-[4-[(3-methoxyphenyl)carbamoylamino]piperidin-1-yl]pentyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-3-(3,4-dichlorophenyl)-N-[5-[4-[(3-methoxyphenyl)carbamoylamino]piperidin-1-yl]pentyl]prop-2-enamide
PubChem CID44533519
Molecular FormulaC27H34Cl2N4O3
Molecular Weight533.50 g/mol
Exact Mass532.20
IUPAC Name(E)-3-(3,4-dichlorophenyl)-N-[5-[4-[(3-methoxyphenyl)carbamoylamino]piperidin-1-yl]pentyl]prop-2-enamide
SMILESCOc1cccc(NC(=O)NC2CCN(CCCCCNC(=O)/C=C/c3ccc(Cl)c(Cl)c3)CC2)c1
InChIInChI=1S/C27H34Cl2N4O3/c1-36-23-7-5-6-22(19-23)32-27(35)31-21-12-16-33(17-13-21)15-4-2-3-14-30-26(34)11-9-20-8-10-24(28)25(29)18-20/h5-11,18-19,21H,2-4,12-17H2,1H3,(H,30,34)(H2,31,32,35)/b11-9+
InChIKeyCUMDJBLLBKVYBR-PKNBQFBNSA-N
XLogP5.59
TPSA82.70 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500533.50
LogP ≤ 55.59
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

CID 132247307
CID 132247307
CID 1258258
CID 1258258
CID 1450080
CID 1450080
CID 1450104
CID 1450104
CID 10793140
CID 10793140
CID 44346211
CID 44346211
CID 44529149
CID 44529149
CID 44529153
CID 44529153
CID 44529164
CID 44529164
CID 44529184
CID 44529184
CID 44529266
CID 44529266
CID 44529636
CID 44529636

Frequently Asked Questions

What is the IUPAC name of (E)-3-(3,4-dichlorophenyl)-N-[5-[4-[(3-methoxyphenyl)carbamoylamino]piperidin-1-yl]pentyl]prop-2-enamide?
The IUPAC name of (E)-3-(3,4-dichlorophenyl)-N-[5-[4-[(3-methoxyphenyl)carbamoylamino]piperidin-1-yl]pentyl]prop-2-enamide (CID 44533519) is (E)-3-(3,4-dichlorophenyl)-N-[5-[4-[(3-methoxyphenyl)carbamoylamino]piperidin-1-yl]pentyl]prop-2-enamide.
What is the SMILES notation for (E)-3-(3,4-dichlorophenyl)-N-[5-[4-[(3-methoxyphenyl)carbamoylamino]piperidin-1-yl]pentyl]prop-2-enamide?
The canonical SMILES for (E)-3-(3,4-dichlorophenyl)-N-[5-[4-[(3-methoxyphenyl)carbamoylamino]piperidin-1-yl]pentyl]prop-2-enamide is COc1cccc(NC(=O)NC2CCN(CCCCCNC(=O)/C=C/c3ccc(Cl)c(Cl)c3)CC2)c1.
What is the InChIKey of (E)-3-(3,4-dichlorophenyl)-N-[5-[4-[(3-methoxyphenyl)carbamoylamino]piperidin-1-yl]pentyl]prop-2-enamide?
The InChIKey is CUMDJBLLBKVYBR-PKNBQFBNSA-N. The full InChI is InChI=1S/C27H34Cl2N4O3/c1-36-23-7-5-6-22(19-23)32-27(35)31-21-12-16-33(17-13-21)15-4-2-3-14-30-26(34)11-9-20-8-10-24(28)25(29)18-20/h5-11,18-19,21H,2-4,12-17H2,1H3,(H,30,34)(H2,31,32,35)/b11-9+.
What are the key properties of (E)-3-(3,4-dichlorophenyl)-N-[5-[4-[(3-methoxyphenyl)carbamoylamino]piperidin-1-yl]pentyl]prop-2-enamide?
(E)-3-(3,4-dichlorophenyl)-N-[5-[4-[(3-methoxyphenyl)carbamoylamino]piperidin-1-yl]pentyl]prop-2-enamide has a molecular weight of 533.50 g/mol, XLogP of 5.59, 11 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(3,4-dichlorophenyl)-N-[5-[4-[(3-methoxyphenyl)carbamoylamino]piperidin-1-yl]pentyl]prop-2-enamide is sourced from PubChem (CID 44533519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).