2-chloro-N,N-di(propan-2-yl)-5-[2-(3-prop-1-en-2-ylphenyl)propan-2-ylcarbamoylamino]benzamide

C26H34ClN3O2 — CID 73296950

IUPAC2-chloro-N,N-di(propan-2-yl)-5-[2-(3-prop-1-en-2-ylphenyl)propan-2-ylcarbamoylamino]benzamide
SMILESC=C(C)c1cccc(C(C)(C)NC(=O)Nc2ccc(Cl)c(C(=O)N(C(C)C)C(C)C)c2)c1
InChIInChI=1S/C26H34ClN3O2/c1-16(2)19-10-9-11-20(14-19)26(7,8)29-25(32)28-21-12-13-23(27)22(15-21)24(31)30(17(3)4)18(5)6/h9-15,17-18H,1H2,2-8H3,(H2,28,29,32)
InChIKeyWEUDBZOHZAEKAG-UHFFFAOYSA-N
MW456.03 g/mol
LogP6.69
Rot. Bonds7

About 2-chloro-N,N-di(propan-2-yl)-5-[2-(3-prop-1-en-2-ylphenyl)propan-2-ylcarbamoylamino]benzamide

2-chloro-N,N-di(propan-2-yl)-5-[2-(3-prop-1-en-2-ylphenyl)propan-2-ylcarbamoylamino]benzamide (PubChem CID 73296950) has the molecular formula C26H34ClN3O2 and a molecular weight of 456.03 g/mol. Its IUPAC name is 2-chloro-N,N-di(propan-2-yl)-5-[2-(3-prop-1-en-2-ylphenyl)propan-2-ylcarbamoylamino]benzamide.

Molecular Properties

Compound Name2-chloro-N,N-di(propan-2-yl)-5-[2-(3-prop-1-en-2-ylphenyl)propan-2-ylcarbamoylamino]benzamide
PubChem CID73296950
Molecular FormulaC26H34ClN3O2
Molecular Weight456.03 g/mol
Exact Mass455.23
IUPAC Name2-chloro-N,N-di(propan-2-yl)-5-[2-(3-prop-1-en-2-ylphenyl)propan-2-ylcarbamoylamino]benzamide
SMILESC=C(C)c1cccc(C(C)(C)NC(=O)Nc2ccc(Cl)c(C(=O)N(C(C)C)C(C)C)c2)c1
InChIInChI=1S/C26H34ClN3O2/c1-16(2)19-10-9-11-20(14-19)26(7,8)29-25(32)28-21-12-13-23(27)22(15-21)24(31)30(17(3)4)18(5)6/h9-15,17-18H,1H2,2-8H3,(H2,28,29,32)
InChIKeyWEUDBZOHZAEKAG-UHFFFAOYSA-N
XLogP6.69
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.03
LogP ≤ 56.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

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3-[2-(3-prop-1-en-2-ylphenyl)propan-2-ylcarbamoylamino]benzamide
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1-[2-(3-prop-1-en-2-ylphenyl)propan-2-yl]-3-[[4-[2-(3-prop-1-en-2-ylphenyl)propan-2-ylcarbamoylamino]benzoyl]amino]urea
CID 4246352
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Frequently Asked Questions

What is the IUPAC name of 2-chloro-N,N-di(propan-2-yl)-5-[2-(3-prop-1-en-2-ylphenyl)propan-2-ylcarbamoylamino]benzamide?
The IUPAC name of 2-chloro-N,N-di(propan-2-yl)-5-[2-(3-prop-1-en-2-ylphenyl)propan-2-ylcarbamoylamino]benzamide (CID 73296950) is 2-chloro-N,N-di(propan-2-yl)-5-[2-(3-prop-1-en-2-ylphenyl)propan-2-ylcarbamoylamino]benzamide.
What is the SMILES notation for 2-chloro-N,N-di(propan-2-yl)-5-[2-(3-prop-1-en-2-ylphenyl)propan-2-ylcarbamoylamino]benzamide?
The canonical SMILES for 2-chloro-N,N-di(propan-2-yl)-5-[2-(3-prop-1-en-2-ylphenyl)propan-2-ylcarbamoylamino]benzamide is C=C(C)c1cccc(C(C)(C)NC(=O)Nc2ccc(Cl)c(C(=O)N(C(C)C)C(C)C)c2)c1.
What is the InChIKey of 2-chloro-N,N-di(propan-2-yl)-5-[2-(3-prop-1-en-2-ylphenyl)propan-2-ylcarbamoylamino]benzamide?
The InChIKey is WEUDBZOHZAEKAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H34ClN3O2/c1-16(2)19-10-9-11-20(14-19)26(7,8)29-25(32)28-21-12-13-23(27)22(15-21)24(31)30(17(3)4)18(5)6/h9-15,17-18H,1H2,2-8H3,(H2,28,29,32).
What are the key properties of 2-chloro-N,N-di(propan-2-yl)-5-[2-(3-prop-1-en-2-ylphenyl)propan-2-ylcarbamoylamino]benzamide?
2-chloro-N,N-di(propan-2-yl)-5-[2-(3-prop-1-en-2-ylphenyl)propan-2-ylcarbamoylamino]benzamide has a molecular weight of 456.03 g/mol, XLogP of 6.69, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N,N-di(propan-2-yl)-5-[2-(3-prop-1-en-2-ylphenyl)propan-2-ylcarbamoylamino]benzamide is sourced from PubChem (CID 73296950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).