3-[(3,4-dichlorophenyl)methyl]-1-[1-(2-ethylidenepent-3-enyl)piperidin-4-yl]-1-(3-methoxypropyl)urea

C24H35Cl2N3O2 — CID 123380702

IUPAC3-[(3,4-dichlorophenyl)methyl]-1-[1-(2-ethylidenepent-3-enyl)piperidin-4-yl]-1-(3-methoxypropyl)urea
SMILESCC=CC(=CC)CN1CCC(N(CCCOC)C(=O)NCc2ccc(Cl)c(Cl)c2)CC1
InChIInChI=1S/C24H35Cl2N3O2/c1-4-7-19(5-2)18-28-13-10-21(11-14-28)29(12-6-15-31-3)24(30)27-17-20-8-9-22(25)23(26)16-20/h4-5,7-9,16,21H,6,10-15,17-18H2,1-3H3,(H,27,30)
InChIKeyPHSJZOXESAQEJD-UHFFFAOYSA-N
MW468.47 g/mol
LogP5.53
Rot. Bonds10

About 3-[(3,4-dichlorophenyl)methyl]-1-[1-(2-ethylidenepent-3-enyl)piperidin-4-yl]-1-(3-methoxypropyl)urea

3-[(3,4-dichlorophenyl)methyl]-1-[1-(2-ethylidenepent-3-enyl)piperidin-4-yl]-1-(3-methoxypropyl)urea (PubChem CID 123380702) has the molecular formula C24H35Cl2N3O2 and a molecular weight of 468.47 g/mol. Its IUPAC name is 3-[(3,4-dichlorophenyl)methyl]-1-[1-(2-ethylidenepent-3-enyl)piperidin-4-yl]-1-(3-methoxypropyl)urea.

Molecular Properties

Compound Name3-[(3,4-dichlorophenyl)methyl]-1-[1-(2-ethylidenepent-3-enyl)piperidin-4-yl]-1-(3-methoxypropyl)urea
PubChem CID123380702
Molecular FormulaC24H35Cl2N3O2
Molecular Weight468.47 g/mol
Exact Mass467.21
IUPAC Name3-[(3,4-dichlorophenyl)methyl]-1-[1-(2-ethylidenepent-3-enyl)piperidin-4-yl]-1-(3-methoxypropyl)urea
SMILESCC=CC(=CC)CN1CCC(N(CCCOC)C(=O)NCc2ccc(Cl)c(Cl)c2)CC1
InChIInChI=1S/C24H35Cl2N3O2/c1-4-7-19(5-2)18-28-13-10-21(11-14-28)29(12-6-15-31-3)24(30)27-17-20-8-9-22(25)23(26)16-20/h4-5,7-9,16,21H,6,10-15,17-18H2,1-3H3,(H,27,30)
InChIKeyPHSJZOXESAQEJD-UHFFFAOYSA-N
XLogP5.53
TPSA44.81 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.47
LogP ≤ 55.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-[(3,4-dichlorophenyl)methyl]-3-[1-(2-ethylidenepent-3-enyl)-3-methylpyrrolidin-3-yl]urea
CID 123838219
1-(1-benzylpyrrolidin-3-yl)-3-[(3,4-dichlorophenyl)methyl]-1-ethylurea
CID 53234320
N-[(3,4-dichlorophenyl)methyl]-4-(2-methylidenehepta-3,5-dienyl)piperazine-1-carboxamide
CID 123993089
N-[(3,4-dichlorophenyl)methyl]-2-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]acetamide
CID 124852047
5-[[[cyclopropyl(2-methoxyethyl)carbamoyl]amino]methyl]pyridine-2-carboxylic acid
CID 81090456
1-[(3R,4R)-1-benzyl-4-methylpiperidin-3-yl]-3-[(3,4-dichlorophenyl)methyl]-1-methylurea
CID 53235419
1-(cyclohexylmethyl)-3-phenylpyrrolidine;3-[(3,4-dichlorophenyl)methyl]-1-(1-methylpiperidin-4-yl)-1-propylurea;ethane;ethynol
CID 142021428
N-[1-[(3,4-dichlorophenyl)methyl]piperidin-4-yl]-2-methoxyacetamide
CID 86993237
1-(1-benzylpyrrolidin-3-yl)-3-[(3,4-dichlorophenyl)methyl]-1-ethylthiourea
CID 23931715
3-[(4-chlorophenyl)methyl]-1-(2-morpholin-4-ylethyl)-1-(oxan-4-yl)urea
CID 90607460
1-(1-benzylpiperidin-4-yl)-1-[[3-[4-[(2-methoxyethylamino)methyl]phenyl]phenyl]methyl]-3-(2-phenylethyl)urea
CID 44534962
1-[(3,4-dichlorophenyl)methyl]-1-methyl-3-[[4-(morpholin-4-ylmethyl)phenyl]methyl]urea
CID 30311979

Frequently Asked Questions

What is the IUPAC name of 3-[(3,4-dichlorophenyl)methyl]-1-[1-(2-ethylidenepent-3-enyl)piperidin-4-yl]-1-(3-methoxypropyl)urea?
The IUPAC name of 3-[(3,4-dichlorophenyl)methyl]-1-[1-(2-ethylidenepent-3-enyl)piperidin-4-yl]-1-(3-methoxypropyl)urea (CID 123380702) is 3-[(3,4-dichlorophenyl)methyl]-1-[1-(2-ethylidenepent-3-enyl)piperidin-4-yl]-1-(3-methoxypropyl)urea.
What is the SMILES notation for 3-[(3,4-dichlorophenyl)methyl]-1-[1-(2-ethylidenepent-3-enyl)piperidin-4-yl]-1-(3-methoxypropyl)urea?
The canonical SMILES for 3-[(3,4-dichlorophenyl)methyl]-1-[1-(2-ethylidenepent-3-enyl)piperidin-4-yl]-1-(3-methoxypropyl)urea is CC=CC(=CC)CN1CCC(N(CCCOC)C(=O)NCc2ccc(Cl)c(Cl)c2)CC1.
What is the InChIKey of 3-[(3,4-dichlorophenyl)methyl]-1-[1-(2-ethylidenepent-3-enyl)piperidin-4-yl]-1-(3-methoxypropyl)urea?
The InChIKey is PHSJZOXESAQEJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H35Cl2N3O2/c1-4-7-19(5-2)18-28-13-10-21(11-14-28)29(12-6-15-31-3)24(30)27-17-20-8-9-22(25)23(26)16-20/h4-5,7-9,16,21H,6,10-15,17-18H2,1-3H3,(H,27,30).
What are the key properties of 3-[(3,4-dichlorophenyl)methyl]-1-[1-(2-ethylidenepent-3-enyl)piperidin-4-yl]-1-(3-methoxypropyl)urea?
3-[(3,4-dichlorophenyl)methyl]-1-[1-(2-ethylidenepent-3-enyl)piperidin-4-yl]-1-(3-methoxypropyl)urea has a molecular weight of 468.47 g/mol, XLogP of 5.53, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3,4-dichlorophenyl)methyl]-1-[1-(2-ethylidenepent-3-enyl)piperidin-4-yl]-1-(3-methoxypropyl)urea is sourced from PubChem (CID 123380702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).