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

C37H48Cl4N6O — CID 99669425

IUPAC1,3-bis[(Z)-[(Z)-1-(3,4-dichlorophenyl)-4,4-dimethyl-5-piperidin-1-ylpent-1-en-3-ylidene]amino]urea
SMILESCC(C)(CN1CCCCC1)C(/C=C\c1ccc(Cl)c(Cl)c1)=N\NC(=O)N/N=C(/C=C\c1ccc(Cl)c(Cl)c1)C(C)(C)CN1CCCCC1
InChIInChI=1S/C37H48Cl4N6O/c1-36(2,25-46-19-7-5-8-20-46)33(17-13-27-11-15-29(38)31(40)23-27)42-44-35(48)45-43-34(18-14-28-12-16-30(39)32(41)24-28)37(3,4)26-47-21-9-6-10-22-47/h11-18,23-24H,5-10,19-22,25-26H2,1-4H3,(H2,44,45,48)/b17-13-,18-14-,42-33-,43-34-
InChIKeyAOKCOMHWNQKAIN-JIRYUTIXSA-N
MW734.64 g/mol
LogP10.06
Rot. Bonds12

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

1,3-bis[(Z)-[(Z)-1-(3,4-dichlorophenyl)-4,4-dimethyl-5-piperidin-1-ylpent-1-en-3-ylidene]amino]urea (PubChem CID 99669425) has the molecular formula C37H48Cl4N6O and a molecular weight of 734.64 g/mol. Its IUPAC name is 1,3-bis[(Z)-[(Z)-1-(3,4-dichlorophenyl)-4,4-dimethyl-5-piperidin-1-ylpent-1-en-3-ylidene]amino]urea.

Molecular Properties

Compound Name1,3-bis[(Z)-[(Z)-1-(3,4-dichlorophenyl)-4,4-dimethyl-5-piperidin-1-ylpent-1-en-3-ylidene]amino]urea
PubChem CID99669425
Molecular FormulaC37H48Cl4N6O
Molecular Weight734.64 g/mol
Exact Mass732.26
IUPAC Name1,3-bis[(Z)-[(Z)-1-(3,4-dichlorophenyl)-4,4-dimethyl-5-piperidin-1-ylpent-1-en-3-ylidene]amino]urea
SMILESCC(C)(CN1CCCCC1)C(/C=C\c1ccc(Cl)c(Cl)c1)=N\NC(=O)N/N=C(/C=C\c1ccc(Cl)c(Cl)c1)C(C)(C)CN1CCCCC1
InChIInChI=1S/C37H48Cl4N6O/c1-36(2,25-46-19-7-5-8-20-46)33(17-13-27-11-15-29(38)31(40)23-27)42-44-35(48)45-43-34(18-14-28-12-16-30(39)32(41)24-28)37(3,4)26-47-21-9-6-10-22-47/h11-18,23-24H,5-10,19-22,25-26H2,1-4H3,(H2,44,45,48)/b17-13-,18-14-,42-33-,43-34-
InChIKeyAOKCOMHWNQKAIN-JIRYUTIXSA-N
XLogP10.06
TPSA72.33 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500734.64
LogP ≤ 510.06
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)-[1-(4-chlorophenyl)-4,4-dimethyl-5-piperidin-1-ylpent-1-en-3-ylidene]amino]urea
CID 6331445
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
(E)-1-(3,4-dichlorophenyl)-4-methyl-4-piperidin-1-ylpent-1-en-3-one;hydrochloride
CID 10021574
(Z)-4,4-dimethyl-1-(4-methylphenyl)-5-piperidin-1-ylpent-1-en-3-one
CID 92531025
(E)-1-(3,4-dichlorophenyl)-4,4-dimethylpent-1-en-3-one
CID 5364987
(E)-1-(4-methoxyphenyl)-4,4-dimethyl-5-piperidin-1-ylpent-1-en-3-one;hydrochloride
CID 6474494
1-[4-(3,4-dichlorophenyl)but-3-enyl]piperidine;hydrochloride
CID 139776337
(E)-3-(3,4-dichlorophenyl)-1-(2,6-dimethylpiperidin-1-yl)prop-2-en-1-one
CID 6016233
(E)-1-(3,4-dichlorophenyl)-4-methylpent-1-en-3-one
CID 6284815
3-(3,4-dichlorophenyl)-N-(4-methylpiperazin-1-yl)prop-2-enamide
CID 3403410
3-(3,4-dichlorophenyl)-1-[1,1-dioxo-2-(3-piperidin-1-ylpropyl)-1,2,5-thiadiazinan-5-yl]prop-2-en-1-one
CID 66999132

Frequently Asked Questions

What is the IUPAC name of 1,3-bis[(Z)-[(Z)-1-(3,4-dichlorophenyl)-4,4-dimethyl-5-piperidin-1-ylpent-1-en-3-ylidene]amino]urea?
The IUPAC name of 1,3-bis[(Z)-[(Z)-1-(3,4-dichlorophenyl)-4,4-dimethyl-5-piperidin-1-ylpent-1-en-3-ylidene]amino]urea (CID 99669425) is 1,3-bis[(Z)-[(Z)-1-(3,4-dichlorophenyl)-4,4-dimethyl-5-piperidin-1-ylpent-1-en-3-ylidene]amino]urea.
What is the SMILES notation for 1,3-bis[(Z)-[(Z)-1-(3,4-dichlorophenyl)-4,4-dimethyl-5-piperidin-1-ylpent-1-en-3-ylidene]amino]urea?
The canonical SMILES for 1,3-bis[(Z)-[(Z)-1-(3,4-dichlorophenyl)-4,4-dimethyl-5-piperidin-1-ylpent-1-en-3-ylidene]amino]urea is CC(C)(CN1CCCCC1)C(/C=C\c1ccc(Cl)c(Cl)c1)=N\NC(=O)N/N=C(/C=C\c1ccc(Cl)c(Cl)c1)C(C)(C)CN1CCCCC1.
What is the InChIKey of 1,3-bis[(Z)-[(Z)-1-(3,4-dichlorophenyl)-4,4-dimethyl-5-piperidin-1-ylpent-1-en-3-ylidene]amino]urea?
The InChIKey is AOKCOMHWNQKAIN-JIRYUTIXSA-N. The full InChI is InChI=1S/C37H48Cl4N6O/c1-36(2,25-46-19-7-5-8-20-46)33(17-13-27-11-15-29(38)31(40)23-27)42-44-35(48)45-43-34(18-14-28-12-16-30(39)32(41)24-28)37(3,4)26-47-21-9-6-10-22-47/h11-18,23-24H,5-10,19-22,25-26H2,1-4H3,(H2,44,45,48)/b17-13-,18-14-,42-33-,43-34-.
What are the key properties of 1,3-bis[(Z)-[(Z)-1-(3,4-dichlorophenyl)-4,4-dimethyl-5-piperidin-1-ylpent-1-en-3-ylidene]amino]urea?
1,3-bis[(Z)-[(Z)-1-(3,4-dichlorophenyl)-4,4-dimethyl-5-piperidin-1-ylpent-1-en-3-ylidene]amino]urea has a molecular weight of 734.64 g/mol, XLogP of 10.06, 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)-[(Z)-1-(3,4-dichlorophenyl)-4,4-dimethyl-5-piperidin-1-ylpent-1-en-3-ylidene]amino]urea is sourced from PubChem (CID 99669425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).