5-bromo-N-[4-[(E)-N-[[(1S,2R)-2-(4-tert-butylphenyl)cyclopropanecarbonyl]amino]-C-methylcarbonimidoyl]phenyl]furan-2-carboxamide

C27H28BrN3O3 — CID 29055567

IUPAC5-bromo-N-[4-[(E)-N-[[(1S,2R)-2-(4-tert-butylphenyl)cyclopropanecarbonyl]amino]-C-methylcarbonimidoyl]phenyl]furan-2-carboxamide
SMILESC/C(=N\NC(=O)[C@H]1C[C@H]1c1ccc(C(C)(C)C)cc1)c1ccc(NC(=O)c2ccc(Br)o2)cc1
InChIInChI=1S/C27H28BrN3O3/c1-16(17-7-11-20(12-8-17)29-26(33)23-13-14-24(28)34-23)30-31-25(32)22-15-21(22)18-5-9-19(10-6-18)27(2,3)4/h5-14,21-22H,15H2,1-4H3,(H,29,33)(H,31,32)/b30-16+/t21-,22-/m0/s1
InChIKeySRXMNSOVVSRWKH-CDCWNZRFSA-N
MW522.44 g/mol
LogP6.24
Rot. Bonds6

About 5-bromo-N-[4-[(E)-N-[[(1S,2R)-2-(4-tert-butylphenyl)cyclopropanecarbonyl]amino]-C-methylcarbonimidoyl]phenyl]furan-2-carboxamide

5-bromo-N-[4-[(E)-N-[[(1S,2R)-2-(4-tert-butylphenyl)cyclopropanecarbonyl]amino]-C-methylcarbonimidoyl]phenyl]furan-2-carboxamide (PubChem CID 29055567) has the molecular formula C27H28BrN3O3 and a molecular weight of 522.44 g/mol. Its IUPAC name is 5-bromo-N-[4-[(E)-N-[[(1S,2R)-2-(4-tert-butylphenyl)cyclopropanecarbonyl]amino]-C-methylcarbonimidoyl]phenyl]furan-2-carboxamide.

Molecular Properties

Compound Name5-bromo-N-[4-[(E)-N-[[(1S,2R)-2-(4-tert-butylphenyl)cyclopropanecarbonyl]amino]-C-methylcarbonimidoyl]phenyl]furan-2-carboxamide
PubChem CID29055567
Molecular FormulaC27H28BrN3O3
Molecular Weight522.44 g/mol
Exact Mass521.13
IUPAC Name5-bromo-N-[4-[(E)-N-[[(1S,2R)-2-(4-tert-butylphenyl)cyclopropanecarbonyl]amino]-C-methylcarbonimidoyl]phenyl]furan-2-carboxamide
SMILESC/C(=N\NC(=O)[C@H]1C[C@H]1c1ccc(C(C)(C)C)cc1)c1ccc(NC(=O)c2ccc(Br)o2)cc1
InChIInChI=1S/C27H28BrN3O3/c1-16(17-7-11-20(12-8-17)29-26(33)23-13-14-24(28)34-23)30-31-25(32)22-15-21(22)18-5-9-19(10-6-18)27(2,3)4/h5-14,21-22H,15H2,1-4H3,(H,29,33)(H,31,32)/b30-16+/t21-,22-/m0/s1
InChIKeySRXMNSOVVSRWKH-CDCWNZRFSA-N
XLogP6.24
TPSA83.70 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500522.44
LogP ≤ 56.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 5-bromo-N-[4-[(E)-N-[[(1S,2R)-2-(4-tert-butylphenyl)cyclopropanecarbonyl]amino]-C-methylcarbonimidoyl]phenyl]furan-2-carboxamide with MolForge

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Related Compounds

trans-(1R,2R)-2-(4-tert-butylphenyl)-N-[(E)-1-(4-fluorophenyl)ethylideneamino]cyclopropane-1-carboxamide
CID 7334337
methane;N-[4-[(E)-C-methyl-N-[(2-phenylcyclopropanecarbonyl)amino]carbonimidoyl]phenyl]furan-2-carboxamide
CID 172982960
trans-(1R,2R)-2-(4-tert-butylphenyl)-N-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethylideneamino]cyclopropane-1-carboxamide
CID 129440316
trans-(1S,2S)-2-(4-tert-butylphenyl)-N-[(Z)-1-(3,4-dichlorophenyl)ethylideneamino]cyclopropane-1-carboxamide
CID 40558862
5-bromo-N-[(Z)-1-[4-[(4-chlorobenzoyl)amino]phenyl]ethylideneamino]furan-2-carboxamide
CID 6027501
N-[4-[[(5-bromofuran-2-carbonyl)amino]carbamoyl]phenyl]-4-tert-butylbenzamide
CID 3379575
N-[3-[(Z)-N-[[2-(4-tert-butylphenyl)cyclopropanecarbonyl]amino]-C-methylcarbonimidoyl]phenyl]-3-fluorobenzamide
CID 6002056
5-bromo-N-[(E)-1-[4-(cyclohexanecarbonylamino)phenyl]ethylideneamino]furan-2-carboxamide
CID 27526972
cis-(1R,2S)-2-phenyl-N-(1-phenylethylideneamino)cyclopropane-1-carboxamide
CID 129439028
2-phenyl-N-(1-phenylethylideneamino)cyclopropane-1-carboxamide
CID 3097435
cis-(1R,2S)-N-[(E)-1-(4-hydroxyphenyl)ethylideneamino]-2-phenylcyclopropane-1-carboxamide
CID 135907421
5-bromo-N-[4-(cyclopropylcarbamoyl)phenyl]furan-2-carboxamide
CID 51299744

Frequently Asked Questions

What is the IUPAC name of 5-bromo-N-[4-[(E)-N-[[(1S,2R)-2-(4-tert-butylphenyl)cyclopropanecarbonyl]amino]-C-methylcarbonimidoyl]phenyl]furan-2-carboxamide?
The IUPAC name of 5-bromo-N-[4-[(E)-N-[[(1S,2R)-2-(4-tert-butylphenyl)cyclopropanecarbonyl]amino]-C-methylcarbonimidoyl]phenyl]furan-2-carboxamide (CID 29055567) is 5-bromo-N-[4-[(E)-N-[[(1S,2R)-2-(4-tert-butylphenyl)cyclopropanecarbonyl]amino]-C-methylcarbonimidoyl]phenyl]furan-2-carboxamide.
What is the SMILES notation for 5-bromo-N-[4-[(E)-N-[[(1S,2R)-2-(4-tert-butylphenyl)cyclopropanecarbonyl]amino]-C-methylcarbonimidoyl]phenyl]furan-2-carboxamide?
The canonical SMILES for 5-bromo-N-[4-[(E)-N-[[(1S,2R)-2-(4-tert-butylphenyl)cyclopropanecarbonyl]amino]-C-methylcarbonimidoyl]phenyl]furan-2-carboxamide is C/C(=N\NC(=O)[C@H]1C[C@H]1c1ccc(C(C)(C)C)cc1)c1ccc(NC(=O)c2ccc(Br)o2)cc1.
What is the InChIKey of 5-bromo-N-[4-[(E)-N-[[(1S,2R)-2-(4-tert-butylphenyl)cyclopropanecarbonyl]amino]-C-methylcarbonimidoyl]phenyl]furan-2-carboxamide?
The InChIKey is SRXMNSOVVSRWKH-CDCWNZRFSA-N. The full InChI is InChI=1S/C27H28BrN3O3/c1-16(17-7-11-20(12-8-17)29-26(33)23-13-14-24(28)34-23)30-31-25(32)22-15-21(22)18-5-9-19(10-6-18)27(2,3)4/h5-14,21-22H,15H2,1-4H3,(H,29,33)(H,31,32)/b30-16+/t21-,22-/m0/s1.
What are the key properties of 5-bromo-N-[4-[(E)-N-[[(1S,2R)-2-(4-tert-butylphenyl)cyclopropanecarbonyl]amino]-C-methylcarbonimidoyl]phenyl]furan-2-carboxamide?
5-bromo-N-[4-[(E)-N-[[(1S,2R)-2-(4-tert-butylphenyl)cyclopropanecarbonyl]amino]-C-methylcarbonimidoyl]phenyl]furan-2-carboxamide has a molecular weight of 522.44 g/mol, XLogP of 6.24, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-N-[4-[(E)-N-[[(1S,2R)-2-(4-tert-butylphenyl)cyclopropanecarbonyl]amino]-C-methylcarbonimidoyl]phenyl]furan-2-carboxamide is sourced from PubChem (CID 29055567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).