N-(1,3-benzodioxol-5-yl)-N-[(9-ethylcarbazol-3-yl)methyl]-3-phenylpropanamide

C31H28N2O3 — CID 22474557

IUPACN-(1,3-benzodioxol-5-yl)-N-[(9-ethylcarbazol-3-yl)methyl]-3-phenylpropanamide
SMILESCCn1c2ccccc2c2cc(CN(C(=O)CCc3ccccc3)c3ccc4c(c3)OCO4)ccc21
InChIInChI=1S/C31H28N2O3/c1-2-32-27-11-7-6-10-25(27)26-18-23(12-15-28(26)32)20-33(24-14-16-29-30(19-24)36-21-35-29)31(34)17-13-22-8-4-3-5-9-22/h3-12,14-16,18-19H,2,13,17,20-21H2,1H3
InChIKeyFLPCSFQZKYAQLA-UHFFFAOYSA-N
MW476.58 g/mol
LogP6.71
Rot. Bonds7

About N-(1,3-benzodioxol-5-yl)-N-[(9-ethylcarbazol-3-yl)methyl]-3-phenylpropanamide

N-(1,3-benzodioxol-5-yl)-N-[(9-ethylcarbazol-3-yl)methyl]-3-phenylpropanamide (PubChem CID 22474557) has the molecular formula C31H28N2O3 and a molecular weight of 476.58 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-yl)-N-[(9-ethylcarbazol-3-yl)methyl]-3-phenylpropanamide.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-yl)-N-[(9-ethylcarbazol-3-yl)methyl]-3-phenylpropanamide
PubChem CID22474557
Molecular FormulaC31H28N2O3
Molecular Weight476.58 g/mol
Exact Mass476.21
IUPAC NameN-(1,3-benzodioxol-5-yl)-N-[(9-ethylcarbazol-3-yl)methyl]-3-phenylpropanamide
SMILESCCn1c2ccccc2c2cc(CN(C(=O)CCc3ccccc3)c3ccc4c(c3)OCO4)ccc21
InChIInChI=1S/C31H28N2O3/c1-2-32-27-11-7-6-10-25(27)26-18-23(12-15-28(26)32)20-33(24-14-16-29-30(19-24)36-21-35-29)31(34)17-13-22-8-4-3-5-9-22/h3-12,14-16,18-19H,2,13,17,20-21H2,1H3
InChIKeyFLPCSFQZKYAQLA-UHFFFAOYSA-N
XLogP6.71
TPSA43.70 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500476.58
LogP ≤ 56.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1,3-benzodioxol-5-ylmethyl-[(9-ethylcarbazol-3-yl)methyl]azanium
CID 2165207
N-(1,3-benzodioxol-5-ylmethyl)-1-(9-ethylcarbazol-3-yl)methanamine;hydrochloride
CID 17331042
2-(1,3-benzodioxol-5-yl)ethyl-[(9-ethylcarbazol-3-yl)methyl]azanium
CID 7026639
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-methyl-3-phenylpropanamide
CID 110752814
3-amino-N-(1,3-benzodioxol-5-yl)-N-ethylpropanamide
CID 28795490
N-(1,3-benzodioxol-5-ylmethyl)-N-cyclohexyl-3-phenylpropanamide
CID 42723798
3-(1,3-benzodioxol-5-yl)-N-[(1-ethylbenzimidazol-2-yl)methyl]propanamide
CID 51277028
N,N-bis[(9-ethylcarbazol-3-yl)methyl]ethanamine
CID 160567842
N-(1,3-benzodioxol-5-ylmethyl)-N-(3-phenylphenyl)-3-piperidin-1-ylpropanamide
CID 4151500
N-[(9-ethylcarbazol-3-yl)methyl]-2-methylpropanamide
CID 70245099
3-[1,3-benzodioxol-5-yl(butanoyl)amino]-2-methylpropanoic acid
CID 82320810
3-(1,3-benzodioxol-5-ylamino)-N-benzyl-N-phenylpropanamide
CID 109041955

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-yl)-N-[(9-ethylcarbazol-3-yl)methyl]-3-phenylpropanamide?
The IUPAC name of N-(1,3-benzodioxol-5-yl)-N-[(9-ethylcarbazol-3-yl)methyl]-3-phenylpropanamide (CID 22474557) is N-(1,3-benzodioxol-5-yl)-N-[(9-ethylcarbazol-3-yl)methyl]-3-phenylpropanamide.
What is the SMILES notation for N-(1,3-benzodioxol-5-yl)-N-[(9-ethylcarbazol-3-yl)methyl]-3-phenylpropanamide?
The canonical SMILES for N-(1,3-benzodioxol-5-yl)-N-[(9-ethylcarbazol-3-yl)methyl]-3-phenylpropanamide is CCn1c2ccccc2c2cc(CN(C(=O)CCc3ccccc3)c3ccc4c(c3)OCO4)ccc21.
What is the InChIKey of N-(1,3-benzodioxol-5-yl)-N-[(9-ethylcarbazol-3-yl)methyl]-3-phenylpropanamide?
The InChIKey is FLPCSFQZKYAQLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H28N2O3/c1-2-32-27-11-7-6-10-25(27)26-18-23(12-15-28(26)32)20-33(24-14-16-29-30(19-24)36-21-35-29)31(34)17-13-22-8-4-3-5-9-22/h3-12,14-16,18-19H,2,13,17,20-21H2,1H3.
What are the key properties of N-(1,3-benzodioxol-5-yl)-N-[(9-ethylcarbazol-3-yl)methyl]-3-phenylpropanamide?
N-(1,3-benzodioxol-5-yl)-N-[(9-ethylcarbazol-3-yl)methyl]-3-phenylpropanamide has a molecular weight of 476.58 g/mol, XLogP of 6.71, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzodioxol-5-yl)-N-[(9-ethylcarbazol-3-yl)methyl]-3-phenylpropanamide is sourced from PubChem (CID 22474557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).