3-[[[(1R,2S,4S)-2-bicyclo[2.2.1]hept-5-enyl]methyl-propan-2-ylcarbamoyl]amino]-4-methoxy-N,N-dimethylbenzamide

C22H31N3O3 — CID 98259941

IUPAC3-[[[(1R,2S,4S)-2-bicyclo[2.2.1]hept-5-enyl]methyl-propan-2-ylcarbamoyl]amino]-4-methoxy-N,N-dimethylbenzamide
SMILESCOc1ccc(C(=O)N(C)C)cc1NC(=O)N(C[C@H]1C[C@H]2C=C[C@H]1C2)C(C)C
InChIInChI=1S/C22H31N3O3/c1-14(2)25(13-18-11-15-6-7-16(18)10-15)22(27)23-19-12-17(21(26)24(3)4)8-9-20(19)28-5/h6-9,12,14-16,18H,10-11,13H2,1-5H3,(H,23,27)/t15-,16-,18+/m0/s1
InChIKeyQKFPVYOVLKNZNC-XYJFISCASA-N
MW385.51 g/mol
LogP3.85
Rot. Bonds6

About 3-[[[(1R,2S,4S)-2-bicyclo[2.2.1]hept-5-enyl]methyl-propan-2-ylcarbamoyl]amino]-4-methoxy-N,N-dimethylbenzamide

3-[[[(1R,2S,4S)-2-bicyclo[2.2.1]hept-5-enyl]methyl-propan-2-ylcarbamoyl]amino]-4-methoxy-N,N-dimethylbenzamide (PubChem CID 98259941) has the molecular formula C22H31N3O3 and a molecular weight of 385.51 g/mol. Its IUPAC name is 3-[[[(1R,2S,4S)-2-bicyclo[2.2.1]hept-5-enyl]methyl-propan-2-ylcarbamoyl]amino]-4-methoxy-N,N-dimethylbenzamide.

Molecular Properties

Compound Name3-[[[(1R,2S,4S)-2-bicyclo[2.2.1]hept-5-enyl]methyl-propan-2-ylcarbamoyl]amino]-4-methoxy-N,N-dimethylbenzamide
PubChem CID98259941
Molecular FormulaC22H31N3O3
Molecular Weight385.51 g/mol
Exact Mass385.24
IUPAC Name3-[[[(1R,2S,4S)-2-bicyclo[2.2.1]hept-5-enyl]methyl-propan-2-ylcarbamoyl]amino]-4-methoxy-N,N-dimethylbenzamide
SMILESCOc1ccc(C(=O)N(C)C)cc1NC(=O)N(C[C@H]1C[C@H]2C=C[C@H]1C2)C(C)C
InChIInChI=1S/C22H31N3O3/c1-14(2)25(13-18-11-15-6-7-16(18)10-15)22(27)23-19-12-17(21(26)24(3)4)8-9-20(19)28-5/h6-9,12,14-16,18H,10-11,13H2,1-5H3,(H,23,27)/t15-,16-,18+/m0/s1
InChIKeyQKFPVYOVLKNZNC-XYJFISCASA-N
XLogP3.85
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.51
LogP ≤ 53.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze 3-[[[(1R,2S,4S)-2-bicyclo[2.2.1]hept-5-enyl]methyl-propan-2-ylcarbamoyl]amino]-4-methoxy-N,N-dimethylbenzamide 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

methyl 3-[[(1R,2R,4R)-2-bicyclo[2.2.1]hept-5-enyl]methylcarbamoylamino]-4-methoxybenzoate
CID 118785133
4-methoxy-N,N-dimethyl-3-[(3-methyl-2-phenylpentanoyl)amino]benzamide
CID 60537571
1-[[(1R,2R,4S)-2-bicyclo[2.2.1]hept-5-enyl]methyl]-1-propan-2-yl-3-(1,3,4-thiadiazol-2-yl)urea
CID 98163042
3-[[2-(cyclopropylmethylamino)acetyl]amino]-4-methoxy-N,N-dimethylbenzamide;hydrochloride
CID 119741837
4-methoxy-N,N-dimethyl-3-(propylcarbamoylamino)benzamide
CID 47325512
3-[[3-hydroxypropyl(propan-2-yl)carbamoyl]amino]-4-methoxy-N-methylbenzamide
CID 136573479
4-methoxy-N,N-dimethyl-3-[(2-pyrrolidin-2-ylacetyl)amino]benzamide;hydrochloride
CID 119741845
3-[[benzyl-[2-(dimethylamino)ethyl]carbamoyl]amino]-4-methoxy-N,N-dimethylbenzamide
CID 60543557
3-[(2-hydroxy-2,3-dihydro-1H-inden-1-yl)carbamoylamino]-4-methoxy-N,N-dimethylbenzamide
CID 136578177
N-[[(1R,2S,4S)-2-bicyclo[2.2.1]hept-5-enyl]methyl]-6-imidazol-1-yl-N-propan-2-ylpyridine-3-carboxamide
CID 98163864
3-[(2-methoxy-5-methylphenyl)carbamoyl-propan-2-ylamino]propanoic acid
CID 61184429
3-bromo-N-(cyclopropylmethyl)-4-methoxy-N-propan-2-ylbenzamide
CID 54942821

Frequently Asked Questions

What is the IUPAC name of 3-[[[(1R,2S,4S)-2-bicyclo[2.2.1]hept-5-enyl]methyl-propan-2-ylcarbamoyl]amino]-4-methoxy-N,N-dimethylbenzamide?
The IUPAC name of 3-[[[(1R,2S,4S)-2-bicyclo[2.2.1]hept-5-enyl]methyl-propan-2-ylcarbamoyl]amino]-4-methoxy-N,N-dimethylbenzamide (CID 98259941) is 3-[[[(1R,2S,4S)-2-bicyclo[2.2.1]hept-5-enyl]methyl-propan-2-ylcarbamoyl]amino]-4-methoxy-N,N-dimethylbenzamide.
What is the SMILES notation for 3-[[[(1R,2S,4S)-2-bicyclo[2.2.1]hept-5-enyl]methyl-propan-2-ylcarbamoyl]amino]-4-methoxy-N,N-dimethylbenzamide?
The canonical SMILES for 3-[[[(1R,2S,4S)-2-bicyclo[2.2.1]hept-5-enyl]methyl-propan-2-ylcarbamoyl]amino]-4-methoxy-N,N-dimethylbenzamide is COc1ccc(C(=O)N(C)C)cc1NC(=O)N(C[C@H]1C[C@H]2C=C[C@H]1C2)C(C)C.
What is the InChIKey of 3-[[[(1R,2S,4S)-2-bicyclo[2.2.1]hept-5-enyl]methyl-propan-2-ylcarbamoyl]amino]-4-methoxy-N,N-dimethylbenzamide?
The InChIKey is QKFPVYOVLKNZNC-XYJFISCASA-N. The full InChI is InChI=1S/C22H31N3O3/c1-14(2)25(13-18-11-15-6-7-16(18)10-15)22(27)23-19-12-17(21(26)24(3)4)8-9-20(19)28-5/h6-9,12,14-16,18H,10-11,13H2,1-5H3,(H,23,27)/t15-,16-,18+/m0/s1.
What are the key properties of 3-[[[(1R,2S,4S)-2-bicyclo[2.2.1]hept-5-enyl]methyl-propan-2-ylcarbamoyl]amino]-4-methoxy-N,N-dimethylbenzamide?
3-[[[(1R,2S,4S)-2-bicyclo[2.2.1]hept-5-enyl]methyl-propan-2-ylcarbamoyl]amino]-4-methoxy-N,N-dimethylbenzamide has a molecular weight of 385.51 g/mol, XLogP of 3.85, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[[(1R,2S,4S)-2-bicyclo[2.2.1]hept-5-enyl]methyl-propan-2-ylcarbamoyl]amino]-4-methoxy-N,N-dimethylbenzamide is sourced from PubChem (CID 98259941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).