N-[(Z)-2-(4-butoxyphenyl)ethylideneamino]-3-(3,6-diiodocarbazol-9-yl)propanamide

C27H27I2N3O2 — CID 6381347

IUPACN-[(Z)-2-(4-butoxyphenyl)ethylideneamino]-3-(3,6-diiodocarbazol-9-yl)propanamide
SMILESCCCCOc1ccc(C/C=N\NC(=O)CCn2c3ccc(I)cc3c3cc(I)ccc32)cc1
InChIInChI=1S/C27H27I2N3O2/c1-2-3-16-34-22-8-4-19(5-9-22)12-14-30-31-27(33)13-15-32-25-10-6-20(28)17-23(25)24-18-21(29)7-11-26(24)32/h4-11,14,17-18H,2-3,12-13,15-16H2,1H3,(H,31,33)/b30-14-
InChIKeyVQSYAKBMXWCYND-CPDSRJINSA-N
MW679.34 g/mol
LogP6.92
Rot. Bonds10

About N-[(Z)-2-(4-butoxyphenyl)ethylideneamino]-3-(3,6-diiodocarbazol-9-yl)propanamide

N-[(Z)-2-(4-butoxyphenyl)ethylideneamino]-3-(3,6-diiodocarbazol-9-yl)propanamide (PubChem CID 6381347) has the molecular formula C27H27I2N3O2 and a molecular weight of 679.34 g/mol. Its IUPAC name is N-[(Z)-2-(4-butoxyphenyl)ethylideneamino]-3-(3,6-diiodocarbazol-9-yl)propanamide.

Molecular Properties

Compound NameN-[(Z)-2-(4-butoxyphenyl)ethylideneamino]-3-(3,6-diiodocarbazol-9-yl)propanamide
PubChem CID6381347
Molecular FormulaC27H27I2N3O2
Molecular Weight679.34 g/mol
Exact Mass679.02
IUPAC NameN-[(Z)-2-(4-butoxyphenyl)ethylideneamino]-3-(3,6-diiodocarbazol-9-yl)propanamide
SMILESCCCCOc1ccc(C/C=N\NC(=O)CCn2c3ccc(I)cc3c3cc(I)ccc32)cc1
InChIInChI=1S/C27H27I2N3O2/c1-2-3-16-34-22-8-4-19(5-9-22)12-14-30-31-27(33)13-15-32-25-10-6-20(28)17-23(25)24-18-21(29)7-11-26(24)32/h4-11,14,17-18H,2-3,12-13,15-16H2,1H3,(H,31,33)/b30-14-
InChIKeyVQSYAKBMXWCYND-CPDSRJINSA-N
XLogP6.92
TPSA55.62 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500679.34
LogP ≤ 56.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-(3,6-diiodocarbazol-9-yl)-N-[(Z)-(2-ethoxyphenyl)methylideneamino]propanamide
CID 6084127
3-(3,6-diiodocarbazol-9-yl)-N-[(4-fluorophenyl)methylideneamino]propanamide
CID 3618962
N-[(Z)-(4-chlorophenyl)methylideneamino]-3-(3,6-diiodocarbazol-9-yl)propanamide
CID 6256527
N-[(E)-2-phenylethylideneamino]butanamide
CID 17340082
3-(3,6-diiodocarbazol-9-yl)-N-[(E)-1H-indol-3-ylmethylideneamino]propanamide
CID 135554404
N-(2-phenylethylideneamino)nonanamide
CID 3280851
2-(4-ethylphenoxy)-N-(2-phenylethylideneamino)acetamide
CID 4922542
N-[(4-butoxyphenyl)methylideneamino]dodecanamide
CID 3705573
2-(4-butoxyphenyl)-N-[2-[[2-(4-butoxyphenyl)acetyl]hydrazinylidene]propylideneamino]acetamide
CID 6799100
N-[(Z)-(4-heptoxyphenyl)methylideneamino]octanamide
CID 6322467
N-[(Z)-(4-pentoxyphenyl)methylideneamino]dodecanamide
CID 6176857
3-carbazol-9-yl-N-[1-(4-ethoxyphenyl)ethylideneamino]propanamide
CID 4304112

Frequently Asked Questions

What is the IUPAC name of N-[(Z)-2-(4-butoxyphenyl)ethylideneamino]-3-(3,6-diiodocarbazol-9-yl)propanamide?
The IUPAC name of N-[(Z)-2-(4-butoxyphenyl)ethylideneamino]-3-(3,6-diiodocarbazol-9-yl)propanamide (CID 6381347) is N-[(Z)-2-(4-butoxyphenyl)ethylideneamino]-3-(3,6-diiodocarbazol-9-yl)propanamide.
What is the SMILES notation for N-[(Z)-2-(4-butoxyphenyl)ethylideneamino]-3-(3,6-diiodocarbazol-9-yl)propanamide?
The canonical SMILES for N-[(Z)-2-(4-butoxyphenyl)ethylideneamino]-3-(3,6-diiodocarbazol-9-yl)propanamide is CCCCOc1ccc(C/C=N\NC(=O)CCn2c3ccc(I)cc3c3cc(I)ccc32)cc1.
What is the InChIKey of N-[(Z)-2-(4-butoxyphenyl)ethylideneamino]-3-(3,6-diiodocarbazol-9-yl)propanamide?
The InChIKey is VQSYAKBMXWCYND-CPDSRJINSA-N. The full InChI is InChI=1S/C27H27I2N3O2/c1-2-3-16-34-22-8-4-19(5-9-22)12-14-30-31-27(33)13-15-32-25-10-6-20(28)17-23(25)24-18-21(29)7-11-26(24)32/h4-11,14,17-18H,2-3,12-13,15-16H2,1H3,(H,31,33)/b30-14-.
What are the key properties of N-[(Z)-2-(4-butoxyphenyl)ethylideneamino]-3-(3,6-diiodocarbazol-9-yl)propanamide?
N-[(Z)-2-(4-butoxyphenyl)ethylideneamino]-3-(3,6-diiodocarbazol-9-yl)propanamide has a molecular weight of 679.34 g/mol, XLogP of 6.92, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(Z)-2-(4-butoxyphenyl)ethylideneamino]-3-(3,6-diiodocarbazol-9-yl)propanamide is sourced from PubChem (CID 6381347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).