7-chloro-N-[(E)-[(1R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino]-1,3-benzodioxole-5-carboxamide

C18H21ClN2O3 — CID 23328047

IUPAC7-chloro-N-[(E)-[(1R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino]-1,3-benzodioxole-5-carboxamide
SMILESCC1(C)[C@H]2CC[C@@]1(C)/C(=N/NC(=O)c1cc(Cl)c3c(c1)OCO3)C2
InChIInChI=1S/C18H21ClN2O3/c1-17(2)11-4-5-18(17,3)14(8-11)20-21-16(22)10-6-12(19)15-13(7-10)23-9-24-15/h6-7,11H,4-5,8-9H2,1-3H3,(H,21,22)/b20-14+/t11-,18-/m0/s1
InChIKeyGHBMJNPKRUOPDS-HZQMPHPSSA-N
MW348.83 g/mol
LogP4.00
Rot. Bonds2

About 7-chloro-N-[(E)-[(1R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino]-1,3-benzodioxole-5-carboxamide

7-chloro-N-[(E)-[(1R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino]-1,3-benzodioxole-5-carboxamide (PubChem CID 23328047) has the molecular formula C18H21ClN2O3 and a molecular weight of 348.83 g/mol. Its IUPAC name is 7-chloro-N-[(E)-[(1R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino]-1,3-benzodioxole-5-carboxamide.

Molecular Properties

Compound Name7-chloro-N-[(E)-[(1R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino]-1,3-benzodioxole-5-carboxamide
PubChem CID23328047
Molecular FormulaC18H21ClN2O3
Molecular Weight348.83 g/mol
Exact Mass348.12
IUPAC Name7-chloro-N-[(E)-[(1R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino]-1,3-benzodioxole-5-carboxamide
SMILESCC1(C)[C@H]2CC[C@@]1(C)/C(=N/NC(=O)c1cc(Cl)c3c(c1)OCO3)C2
InChIInChI=1S/C18H21ClN2O3/c1-17(2)11-4-5-18(17,3)14(8-11)20-21-16(22)10-6-12(19)15-13(7-10)23-9-24-15/h6-7,11H,4-5,8-9H2,1-3H3,(H,21,22)/b20-14+/t11-,18-/m0/s1
InChIKeyGHBMJNPKRUOPDS-HZQMPHPSSA-N
XLogP4.00
TPSA59.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.83
LogP ≤ 54.00
H-Bond Donors ≤ 51
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 7-chloro-N-[(E)-[(1R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino]-1,3-benzodioxole-5-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

5-chloro-N-[(E)-[(1S,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino]thiophene-2-carboxamide
CID 23327905
4-(1,3-dithiolan-2-yl)-N-[(E)-[(1R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino]benzamide
CID 23327983
4-pyrrolidin-1-ylsulfonyl-N-[(E)-[(1R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino]benzamide
CID 23327886
2-hydroxy-N-[(E)-[(1S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino]benzamide
CID 25251646
2-chloro-N-[(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene)amino]acetamide
CID 584224
3-methyl-4-nitro-N-[(Z)-[(1S,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino]benzamide
CID 23327864
4-(1,3,4-oxadiazol-2-yl)-N-[(E)-[(1R,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino]benzamide
CID 9087319
4-(5-methylpyrazol-1-yl)-N-[(Z)-[(1R,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino]benzamide
CID 9371945
1-(1,3-benzodioxol-5-ylmethyl)-3-[(E)-[(1S,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino]thiourea
CID 23375799
7-chloro-N-[(1S)-1-cyclopropylethyl]-1,3-benzodioxole-5-carboxamide
CID 51465630
N-(1-amino-2-cyclopropylpropan-2-yl)-7-chloro-1,3-benzodioxole-5-carboxamide;hydrochloride
CID 119575688
tert-butyl N-[4-[[(Z)-[(1R,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino]carbamoyl]phenyl]carbamate
CID 9371997

Frequently Asked Questions

What is the IUPAC name of 7-chloro-N-[(E)-[(1R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino]-1,3-benzodioxole-5-carboxamide?
The IUPAC name of 7-chloro-N-[(E)-[(1R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino]-1,3-benzodioxole-5-carboxamide (CID 23328047) is 7-chloro-N-[(E)-[(1R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino]-1,3-benzodioxole-5-carboxamide.
What is the SMILES notation for 7-chloro-N-[(E)-[(1R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino]-1,3-benzodioxole-5-carboxamide?
The canonical SMILES for 7-chloro-N-[(E)-[(1R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino]-1,3-benzodioxole-5-carboxamide is CC1(C)[C@H]2CC[C@@]1(C)/C(=N/NC(=O)c1cc(Cl)c3c(c1)OCO3)C2.
What is the InChIKey of 7-chloro-N-[(E)-[(1R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino]-1,3-benzodioxole-5-carboxamide?
The InChIKey is GHBMJNPKRUOPDS-HZQMPHPSSA-N. The full InChI is InChI=1S/C18H21ClN2O3/c1-17(2)11-4-5-18(17,3)14(8-11)20-21-16(22)10-6-12(19)15-13(7-10)23-9-24-15/h6-7,11H,4-5,8-9H2,1-3H3,(H,21,22)/b20-14+/t11-,18-/m0/s1.
What are the key properties of 7-chloro-N-[(E)-[(1R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino]-1,3-benzodioxole-5-carboxamide?
7-chloro-N-[(E)-[(1R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino]-1,3-benzodioxole-5-carboxamide has a molecular weight of 348.83 g/mol, XLogP of 4.00, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-chloro-N-[(E)-[(1R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino]-1,3-benzodioxole-5-carboxamide is sourced from PubChem (CID 23328047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).