1,3-bis[(Z)-[1-(4-chlorophenyl)-4,4-dimethyl-5-piperidin-1-ylpent-1-en-3-ylidene]amino]urea

C37H50Cl2N6O — CID 6331445

IUPAC1,3-bis[(Z)-[1-(4-chlorophenyl)-4,4-dimethyl-5-piperidin-1-ylpent-1-en-3-ylidene]amino]urea
SMILESCC(C)(CN1CCCCC1)/C(C=Cc1ccc(Cl)cc1)=N\NC(=O)N/N=C(/C=Cc1ccc(Cl)cc1)C(C)(C)CN1CCCCC1
InChIInChI=1S/C37H50Cl2N6O/c1-36(2,27-44-23-7-5-8-24-44)33(21-15-29-11-17-31(38)18-12-29)40-42-35(46)43-41-34(22-16-30-13-19-32(39)20-14-30)37(3,4)28-45-25-9-6-10-26-45/h11-22H,5-10,23-28H2,1-4H3,(H2,42,43,46)/b21-15?,22-16?,40-33-,41-34-
InChIKeyREEXCZBOGXTNGT-LMPHKIGQSA-N
MW665.75 g/mol
LogP8.76
Rot. Bonds12

About 1,3-bis[(Z)-[1-(4-chlorophenyl)-4,4-dimethyl-5-piperidin-1-ylpent-1-en-3-ylidene]amino]urea

1,3-bis[(Z)-[1-(4-chlorophenyl)-4,4-dimethyl-5-piperidin-1-ylpent-1-en-3-ylidene]amino]urea (PubChem CID 6331445) has the molecular formula C37H50Cl2N6O and a molecular weight of 665.75 g/mol. Its IUPAC name is 1,3-bis[(Z)-[1-(4-chlorophenyl)-4,4-dimethyl-5-piperidin-1-ylpent-1-en-3-ylidene]amino]urea.

Molecular Properties

Compound Name1,3-bis[(Z)-[1-(4-chlorophenyl)-4,4-dimethyl-5-piperidin-1-ylpent-1-en-3-ylidene]amino]urea
PubChem CID6331445
Molecular FormulaC37H50Cl2N6O
Molecular Weight665.75 g/mol
Exact Mass664.34
IUPAC Name1,3-bis[(Z)-[1-(4-chlorophenyl)-4,4-dimethyl-5-piperidin-1-ylpent-1-en-3-ylidene]amino]urea
SMILESCC(C)(CN1CCCCC1)/C(C=Cc1ccc(Cl)cc1)=N\NC(=O)N/N=C(/C=Cc1ccc(Cl)cc1)C(C)(C)CN1CCCCC1
InChIInChI=1S/C37H50Cl2N6O/c1-36(2,27-44-23-7-5-8-24-44)33(21-15-29-11-17-31(38)18-12-29)40-42-35(46)43-41-34(22-16-30-13-19-32(39)20-14-30)37(3,4)28-45-25-9-6-10-26-45/h11-22H,5-10,23-28H2,1-4H3,(H2,42,43,46)/b21-15?,22-16?,40-33-,41-34-
InChIKeyREEXCZBOGXTNGT-LMPHKIGQSA-N
XLogP8.76
TPSA72.33 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500665.75
LogP ≤ 58.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1,3-bis[(Z)-[(E)-1-(4-chlorophenyl)-4,4-dimethyl-5-piperidin-1-ylpent-1-en-3-ylidene]amino]urea;hydrochloride
CID 6519178
1,3-bis[(Z)-[(Z)-4,4-dimethyl-1-(4-methylphenyl)-5-piperidin-1-ylpent-1-en-3-ylidene]amino]urea
CID 98560400
1,3-bis[(Z)-[(Z)-1-(3,4-dichlorophenyl)-4,4-dimethyl-5-piperidin-1-ylpent-1-en-3-ylidene]amino]urea
CID 99669425
(Z)-4,4-dimethyl-1-(4-methylphenyl)-5-piperidin-1-ylpent-1-en-3-one
CID 92531025
(E)-3-(4-chlorophenyl)-N-(4-piperidin-1-ylbutyl)prop-2-enamide
CID 110440064
2-(azepan-1-yl)-N-[(4-chlorophenyl)methylideneamino]acetamide
CID 786188
3-(4-chlorophenyl)-N-[4-(pyrrolidin-1-ylmethyl)phenyl]prop-2-enamide
CID 925582
1-[(E)-[(E)-1-(1,3-benzodioxol-5-yl)-4,4-dimethylpent-1-en-3-ylidene]amino]-3-(4-chlorophenyl)urea
CID 56968621
(E)-1-[4-[(E)-4,4-dimethyl-5-morpholin-4-yl-3-oxopent-1-enyl]phenyl]-4,4-dimethyl-5-morpholin-4-ylpent-1-en-3-one;hydrobromide
CID 5386920
(E)-3-(4-chlorophenyl)-N-(3,3-dimethyl-2-oxobutyl)prop-2-enamide
CID 95753582
1-[4-(4-chlorophenyl)phenyl]-3-(2,2-dimethyl-4-piperidin-1-ylbutyl)urea
CID 143531550
methyl (Z)-3-(4-chlorophenyl)-2-(piperidin-1-ylmethyl)prop-2-enoate
CID 5476455

Frequently Asked Questions

What is the IUPAC name of 1,3-bis[(Z)-[1-(4-chlorophenyl)-4,4-dimethyl-5-piperidin-1-ylpent-1-en-3-ylidene]amino]urea?
The IUPAC name of 1,3-bis[(Z)-[1-(4-chlorophenyl)-4,4-dimethyl-5-piperidin-1-ylpent-1-en-3-ylidene]amino]urea (CID 6331445) is 1,3-bis[(Z)-[1-(4-chlorophenyl)-4,4-dimethyl-5-piperidin-1-ylpent-1-en-3-ylidene]amino]urea.
What is the SMILES notation for 1,3-bis[(Z)-[1-(4-chlorophenyl)-4,4-dimethyl-5-piperidin-1-ylpent-1-en-3-ylidene]amino]urea?
The canonical SMILES for 1,3-bis[(Z)-[1-(4-chlorophenyl)-4,4-dimethyl-5-piperidin-1-ylpent-1-en-3-ylidene]amino]urea is CC(C)(CN1CCCCC1)/C(C=Cc1ccc(Cl)cc1)=N\NC(=O)N/N=C(/C=Cc1ccc(Cl)cc1)C(C)(C)CN1CCCCC1.
What is the InChIKey of 1,3-bis[(Z)-[1-(4-chlorophenyl)-4,4-dimethyl-5-piperidin-1-ylpent-1-en-3-ylidene]amino]urea?
The InChIKey is REEXCZBOGXTNGT-LMPHKIGQSA-N. The full InChI is InChI=1S/C37H50Cl2N6O/c1-36(2,27-44-23-7-5-8-24-44)33(21-15-29-11-17-31(38)18-12-29)40-42-35(46)43-41-34(22-16-30-13-19-32(39)20-14-30)37(3,4)28-45-25-9-6-10-26-45/h11-22H,5-10,23-28H2,1-4H3,(H2,42,43,46)/b21-15?,22-16?,40-33-,41-34-.
What are the key properties of 1,3-bis[(Z)-[1-(4-chlorophenyl)-4,4-dimethyl-5-piperidin-1-ylpent-1-en-3-ylidene]amino]urea?
1,3-bis[(Z)-[1-(4-chlorophenyl)-4,4-dimethyl-5-piperidin-1-ylpent-1-en-3-ylidene]amino]urea has a molecular weight of 665.75 g/mol, XLogP of 8.76, 12 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-bis[(Z)-[1-(4-chlorophenyl)-4,4-dimethyl-5-piperidin-1-ylpent-1-en-3-ylidene]amino]urea is sourced from PubChem (CID 6331445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).