4-tert-butyl-N-[4-[[[(E)-3-(4-chlorophenyl)prop-2-enoyl]amino]carbamoyl]phenyl]benzamide

C27H26ClN3O3 — CID 17195607

IUPAC4-tert-butyl-N-[4-[[[(E)-3-(4-chlorophenyl)prop-2-enoyl]amino]carbamoyl]phenyl]benzamide
SMILESCC(C)(C)c1ccc(C(=O)Nc2ccc(C(=O)NNC(=O)/C=C/c3ccc(Cl)cc3)cc2)cc1
InChIInChI=1S/C27H26ClN3O3/c1-27(2,3)21-11-7-19(8-12-21)25(33)29-23-15-9-20(10-16-23)26(34)31-30-24(32)17-6-18-4-13-22(28)14-5-18/h4-17H,1-3H3,(H,29,33)(H,30,32)(H,31,34)/b17-6+
InChIKeyRVXWBUZRNRDKOO-UBKPWBPPSA-N
MW475.98 g/mol
LogP5.36
Rot. Bonds5

About 4-tert-butyl-N-[4-[[[(E)-3-(4-chlorophenyl)prop-2-enoyl]amino]carbamoyl]phenyl]benzamide

4-tert-butyl-N-[4-[[[(E)-3-(4-chlorophenyl)prop-2-enoyl]amino]carbamoyl]phenyl]benzamide (PubChem CID 17195607) has the molecular formula C27H26ClN3O3 and a molecular weight of 475.98 g/mol. Its IUPAC name is 4-tert-butyl-N-[4-[[[(E)-3-(4-chlorophenyl)prop-2-enoyl]amino]carbamoyl]phenyl]benzamide.

Molecular Properties

Compound Name4-tert-butyl-N-[4-[[[(E)-3-(4-chlorophenyl)prop-2-enoyl]amino]carbamoyl]phenyl]benzamide
PubChem CID17195607
Molecular FormulaC27H26ClN3O3
Molecular Weight475.98 g/mol
Exact Mass475.17
IUPAC Name4-tert-butyl-N-[4-[[[(E)-3-(4-chlorophenyl)prop-2-enoyl]amino]carbamoyl]phenyl]benzamide
SMILESCC(C)(C)c1ccc(C(=O)Nc2ccc(C(=O)NNC(=O)/C=C/c3ccc(Cl)cc3)cc2)cc1
InChIInChI=1S/C27H26ClN3O3/c1-27(2,3)21-11-7-19(8-12-21)25(33)29-23-15-9-20(10-16-23)26(34)31-30-24(32)17-6-18-4-13-22(28)14-5-18/h4-17H,1-3H3,(H,29,33)(H,30,32)(H,31,34)/b17-6+
InChIKeyRVXWBUZRNRDKOO-UBKPWBPPSA-N
XLogP5.36
TPSA87.30 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500475.98
LogP ≤ 55.36
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[4-[[[(E)-3-(4-chlorophenyl)prop-2-enoyl]amino]carbamoyl]phenyl]propanamide
CID 17195562
N-[4-[[[(E)-3-(4-chlorophenyl)prop-2-enoyl]amino]carbamoyl]phenyl]cyclopropanecarboxamide
CID 17195599
4-tert-butyl-N-[4-[[(E)-3-(4-propan-2-ylphenyl)prop-2-enoyl]amino]phenyl]benzamide
CID 17111353
4-tert-butyl-N'-[(E)-3-phenylprop-2-enoyl]benzohydrazide
CID 923514
N-(4-chlorophenyl)-4-[(E)-2-[4-[(4-chlorophenyl)carbamoyl]phenyl]ethenyl]benzamide
CID 134119182
4-tert-butyl-N-[4-[[(E)-3-phenylprop-2-enoyl]amino]phenyl]benzamide
CID 2173598
1-[(4-tert-butylbenzoyl)amino]-3-(4-chlorophenyl)urea
CID 840661
4-chloro-N'-[(E)-3-phenylprop-2-enoyl]benzohydrazide
CID 959776
4-tert-butyl-N-[3-[[(E)-3-(4-chlorophenyl)prop-2-enoyl]carbamothioylamino]phenyl]benzamide
CID 17232567
4-tert-butyl-N-[4-[[(E)-3-(4-methoxyphenyl)prop-2-enoyl]amino]phenyl]benzamide
CID 17235009
N-[4-[[3-(4-fluorophenyl)prop-2-enoylamino]carbamoyl]phenyl]benzamide
CID 3299354
N-[4-[[[(E)-3-(4-chlorophenyl)prop-2-enoyl]carbamothioylamino]carbamoyl]phenyl]-3-methylbenzamide
CID 17195879

Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-N-[4-[[[(E)-3-(4-chlorophenyl)prop-2-enoyl]amino]carbamoyl]phenyl]benzamide?
The IUPAC name of 4-tert-butyl-N-[4-[[[(E)-3-(4-chlorophenyl)prop-2-enoyl]amino]carbamoyl]phenyl]benzamide (CID 17195607) is 4-tert-butyl-N-[4-[[[(E)-3-(4-chlorophenyl)prop-2-enoyl]amino]carbamoyl]phenyl]benzamide.
What is the SMILES notation for 4-tert-butyl-N-[4-[[[(E)-3-(4-chlorophenyl)prop-2-enoyl]amino]carbamoyl]phenyl]benzamide?
The canonical SMILES for 4-tert-butyl-N-[4-[[[(E)-3-(4-chlorophenyl)prop-2-enoyl]amino]carbamoyl]phenyl]benzamide is CC(C)(C)c1ccc(C(=O)Nc2ccc(C(=O)NNC(=O)/C=C/c3ccc(Cl)cc3)cc2)cc1.
What is the InChIKey of 4-tert-butyl-N-[4-[[[(E)-3-(4-chlorophenyl)prop-2-enoyl]amino]carbamoyl]phenyl]benzamide?
The InChIKey is RVXWBUZRNRDKOO-UBKPWBPPSA-N. The full InChI is InChI=1S/C27H26ClN3O3/c1-27(2,3)21-11-7-19(8-12-21)25(33)29-23-15-9-20(10-16-23)26(34)31-30-24(32)17-6-18-4-13-22(28)14-5-18/h4-17H,1-3H3,(H,29,33)(H,30,32)(H,31,34)/b17-6+.
What are the key properties of 4-tert-butyl-N-[4-[[[(E)-3-(4-chlorophenyl)prop-2-enoyl]amino]carbamoyl]phenyl]benzamide?
4-tert-butyl-N-[4-[[[(E)-3-(4-chlorophenyl)prop-2-enoyl]amino]carbamoyl]phenyl]benzamide has a molecular weight of 475.98 g/mol, XLogP of 5.36, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-N-[4-[[[(E)-3-(4-chlorophenyl)prop-2-enoyl]amino]carbamoyl]phenyl]benzamide is sourced from PubChem (CID 17195607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).