N-[(E)-(3-nitrophenyl)methylideneamino]-3-(1,2,3,4-tetrahydrocarbazol-9-yl)propanamide

C22H22N4O3 — CID 6888436

IUPACN-[(E)-(3-nitrophenyl)methylideneamino]-3-(1,2,3,4-tetrahydrocarbazol-9-yl)propanamide
SMILESO=C(CCn1c2c(c3ccccc31)CCCC2)N/N=C/c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C22H22N4O3/c27-22(24-23-15-16-6-5-7-17(14-16)26(28)29)12-13-25-20-10-3-1-8-18(20)19-9-2-4-11-21(19)25/h1,3,5-8,10,14-15H,2,4,9,11-13H2,(H,24,27)/b23-15+
InChIKeyOOCNGMULJQGFJD-HZHRSRAPSA-N
MW390.44 g/mol
LogP3.97
Rot. Bonds6

About N-[(E)-(3-nitrophenyl)methylideneamino]-3-(1,2,3,4-tetrahydrocarbazol-9-yl)propanamide

N-[(E)-(3-nitrophenyl)methylideneamino]-3-(1,2,3,4-tetrahydrocarbazol-9-yl)propanamide (PubChem CID 6888436) has the molecular formula C22H22N4O3 and a molecular weight of 390.44 g/mol. Its IUPAC name is N-[(E)-(3-nitrophenyl)methylideneamino]-3-(1,2,3,4-tetrahydrocarbazol-9-yl)propanamide.

Molecular Properties

Compound NameN-[(E)-(3-nitrophenyl)methylideneamino]-3-(1,2,3,4-tetrahydrocarbazol-9-yl)propanamide
PubChem CID6888436
Molecular FormulaC22H22N4O3
Molecular Weight390.44 g/mol
Exact Mass390.17
IUPAC NameN-[(E)-(3-nitrophenyl)methylideneamino]-3-(1,2,3,4-tetrahydrocarbazol-9-yl)propanamide
SMILESO=C(CCn1c2c(c3ccccc31)CCCC2)N/N=C/c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C22H22N4O3/c27-22(24-23-15-16-6-5-7-17(14-16)26(28)29)12-13-25-20-10-3-1-8-18(20)19-9-2-4-11-21(19)25/h1,3,5-8,10,14-15H,2,4,9,11-13H2,(H,24,27)/b23-15+
InChIKeyOOCNGMULJQGFJD-HZHRSRAPSA-N
XLogP3.97
TPSA89.53 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.44
LogP ≤ 53.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[(E)-(3-hydroxyphenyl)methylideneamino]-3-(1,2,3,4-tetrahydrocarbazol-9-yl)propanamide
CID 6888778
N-(pyridin-4-ylmethylideneamino)-3-(1,2,3,4-tetrahydrocarbazol-9-yl)propanamide
CID 742363
N-[(Z)-(4-hydroxy-3-methoxyphenyl)methylideneamino]-3-(1,2,3,4-tetrahydrocarbazol-9-yl)propanamide
CID 136757605
methyl 4-[(E)-[3-(1,2,3,4-tetrahydrocarbazol-9-yl)propanoylhydrazinylidene]methyl]benzoate
CID 6864320
N-[(3-nitrophenyl)methylideneamino]-N'-[(Z)-(3-nitrophenyl)methylideneamino]pentanediamide
CID 5380788
N-[(E)-(3-nitrophenyl)methylideneamino]butanamide
CID 19629163
N-[(2-hydroxy-3-methoxyphenyl)methylideneamino]-3-(1,2,3,4-tetrahydrocarbazol-9-yl)propanamide
CID 1385662
N-naphthalen-1-yl-N'-[(3-nitrophenyl)methylideneamino]butanediamide
CID 4596802
2-naphthalen-1-yl-N-[(Z)-(3-nitrophenyl)methylideneamino]acetamide
CID 5394055
3-(2-hydroxyphenyl)-N-[(3-nitrophenyl)methylideneamino]propanamide
CID 171131742
4-hydroxy-N-[(3-nitrophenyl)methylideneamino]pentanamide
CID 2832941
2-(4-chlorophenyl)-N-[(E)-(3-nitrophenyl)methylideneamino]acetamide
CID 6875923

Frequently Asked Questions

What is the IUPAC name of N-[(E)-(3-nitrophenyl)methylideneamino]-3-(1,2,3,4-tetrahydrocarbazol-9-yl)propanamide?
The IUPAC name of N-[(E)-(3-nitrophenyl)methylideneamino]-3-(1,2,3,4-tetrahydrocarbazol-9-yl)propanamide (CID 6888436) is N-[(E)-(3-nitrophenyl)methylideneamino]-3-(1,2,3,4-tetrahydrocarbazol-9-yl)propanamide.
What is the SMILES notation for N-[(E)-(3-nitrophenyl)methylideneamino]-3-(1,2,3,4-tetrahydrocarbazol-9-yl)propanamide?
The canonical SMILES for N-[(E)-(3-nitrophenyl)methylideneamino]-3-(1,2,3,4-tetrahydrocarbazol-9-yl)propanamide is O=C(CCn1c2c(c3ccccc31)CCCC2)N/N=C/c1cccc([N+](=O)[O-])c1.
What is the InChIKey of N-[(E)-(3-nitrophenyl)methylideneamino]-3-(1,2,3,4-tetrahydrocarbazol-9-yl)propanamide?
The InChIKey is OOCNGMULJQGFJD-HZHRSRAPSA-N. The full InChI is InChI=1S/C22H22N4O3/c27-22(24-23-15-16-6-5-7-17(14-16)26(28)29)12-13-25-20-10-3-1-8-18(20)19-9-2-4-11-21(19)25/h1,3,5-8,10,14-15H,2,4,9,11-13H2,(H,24,27)/b23-15+.
What are the key properties of N-[(E)-(3-nitrophenyl)methylideneamino]-3-(1,2,3,4-tetrahydrocarbazol-9-yl)propanamide?
N-[(E)-(3-nitrophenyl)methylideneamino]-3-(1,2,3,4-tetrahydrocarbazol-9-yl)propanamide has a molecular weight of 390.44 g/mol, XLogP of 3.97, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-(3-nitrophenyl)methylideneamino]-3-(1,2,3,4-tetrahydrocarbazol-9-yl)propanamide is sourced from PubChem (CID 6888436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).