N-[(Z)-[4-[(9-ethylcarbazol-3-yl)amino]-4-oxobutan-2-ylidene]amino]-4-iodobenzamide

C25H23IN4O2 — CID 6157977

IUPACN-[(Z)-[4-[(9-ethylcarbazol-3-yl)amino]-4-oxobutan-2-ylidene]amino]-4-iodobenzamide
SMILESCCn1c2ccccc2c2cc(NC(=O)C/C(C)=N\NC(=O)c3ccc(I)cc3)ccc21
InChIInChI=1S/C25H23IN4O2/c1-3-30-22-7-5-4-6-20(22)21-15-19(12-13-23(21)30)27-24(31)14-16(2)28-29-25(32)17-8-10-18(26)11-9-17/h4-13,15H,3,14H2,1-2H3,(H,27,31)(H,29,32)/b28-16-
InChIKeyUPJZDELKHQCQDQ-NTFVMDSBSA-N
MW538.39 g/mol
LogP5.55
Rot. Bonds6

About N-[(Z)-[4-[(9-ethylcarbazol-3-yl)amino]-4-oxobutan-2-ylidene]amino]-4-iodobenzamide

N-[(Z)-[4-[(9-ethylcarbazol-3-yl)amino]-4-oxobutan-2-ylidene]amino]-4-iodobenzamide (PubChem CID 6157977) has the molecular formula C25H23IN4O2 and a molecular weight of 538.39 g/mol. Its IUPAC name is N-[(Z)-[4-[(9-ethylcarbazol-3-yl)amino]-4-oxobutan-2-ylidene]amino]-4-iodobenzamide.

Molecular Properties

Compound NameN-[(Z)-[4-[(9-ethylcarbazol-3-yl)amino]-4-oxobutan-2-ylidene]amino]-4-iodobenzamide
PubChem CID6157977
Molecular FormulaC25H23IN4O2
Molecular Weight538.39 g/mol
Exact Mass538.09
IUPAC NameN-[(Z)-[4-[(9-ethylcarbazol-3-yl)amino]-4-oxobutan-2-ylidene]amino]-4-iodobenzamide
SMILESCCn1c2ccccc2c2cc(NC(=O)C/C(C)=N\NC(=O)c3ccc(I)cc3)ccc21
InChIInChI=1S/C25H23IN4O2/c1-3-30-22-7-5-4-6-20(22)21-15-19(12-13-23(21)30)27-24(31)14-16(2)28-29-25(32)17-8-10-18(26)11-9-17/h4-13,15H,3,14H2,1-2H3,(H,27,31)(H,29,32)/b28-16-
InChIKeyUPJZDELKHQCQDQ-NTFVMDSBSA-N
XLogP5.55
TPSA75.49 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500538.39
LogP ≤ 55.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-chloro-N-[[4-[(9-ethylcarbazol-3-yl)amino]-4-oxobutan-2-ylidene]amino]benzamide
CID 4526591
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CID 3107347
N-(9-ethylcarbazol-3-yl)-3-[[2-(2-methylphenoxy)acetyl]hydrazinylidene]butanamide
CID 3107349
N-[(E)-(9-ethylcarbazol-3-yl)methylideneamino]-4-iodobenzamide
CID 71554995
N-[(9-ethylcarbazol-3-yl)methylideneamino]-4-iodobenzamide
CID 78110173
N-(9-ethylcarbazol-3-yl)-2-sulfanylacetamide
CID 54424608
N-[(9-ethylcarbazol-3-yl)methylideneamino]-4-(propanoylamino)benzamide
CID 1010292
4-acetamido-N-[[4-(4-acetamidoanilino)-4-oxobutan-2-ylidene]amino]benzamide
CID 5029798
N-(9-ethylcarbazol-3-yl)-1-methylpyrrole-2-carboxamide
CID 10267869
N-(4-cyanophenyl)-N'-(9-ethylcarbazol-3-yl)butanediamide
CID 90300485
N-(9-ethylcarbazol-3-yl)-4-propoxybenzamide
CID 17163838
N-[2-[(9-ethylcarbazol-3-yl)amino]-2-oxoethyl]-3,4-difluorobenzamide
CID 60550642

Frequently Asked Questions

What is the IUPAC name of N-[(Z)-[4-[(9-ethylcarbazol-3-yl)amino]-4-oxobutan-2-ylidene]amino]-4-iodobenzamide?
The IUPAC name of N-[(Z)-[4-[(9-ethylcarbazol-3-yl)amino]-4-oxobutan-2-ylidene]amino]-4-iodobenzamide (CID 6157977) is N-[(Z)-[4-[(9-ethylcarbazol-3-yl)amino]-4-oxobutan-2-ylidene]amino]-4-iodobenzamide.
What is the SMILES notation for N-[(Z)-[4-[(9-ethylcarbazol-3-yl)amino]-4-oxobutan-2-ylidene]amino]-4-iodobenzamide?
The canonical SMILES for N-[(Z)-[4-[(9-ethylcarbazol-3-yl)amino]-4-oxobutan-2-ylidene]amino]-4-iodobenzamide is CCn1c2ccccc2c2cc(NC(=O)C/C(C)=N\NC(=O)c3ccc(I)cc3)ccc21.
What is the InChIKey of N-[(Z)-[4-[(9-ethylcarbazol-3-yl)amino]-4-oxobutan-2-ylidene]amino]-4-iodobenzamide?
The InChIKey is UPJZDELKHQCQDQ-NTFVMDSBSA-N. The full InChI is InChI=1S/C25H23IN4O2/c1-3-30-22-7-5-4-6-20(22)21-15-19(12-13-23(21)30)27-24(31)14-16(2)28-29-25(32)17-8-10-18(26)11-9-17/h4-13,15H,3,14H2,1-2H3,(H,27,31)(H,29,32)/b28-16-.
What are the key properties of N-[(Z)-[4-[(9-ethylcarbazol-3-yl)amino]-4-oxobutan-2-ylidene]amino]-4-iodobenzamide?
N-[(Z)-[4-[(9-ethylcarbazol-3-yl)amino]-4-oxobutan-2-ylidene]amino]-4-iodobenzamide has a molecular weight of 538.39 g/mol, XLogP of 5.55, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(Z)-[4-[(9-ethylcarbazol-3-yl)amino]-4-oxobutan-2-ylidene]amino]-4-iodobenzamide is sourced from PubChem (CID 6157977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).