4-(1,3-benzodioxol-5-ylmethyl)-N-naphthalen-1-ylpiperazine-1-carboxamide

C23H23N3O3 — CID 1028504

IUPAC4-(1,3-benzodioxol-5-ylmethyl)-N-naphthalen-1-ylpiperazine-1-carboxamide
SMILESO=C(Nc1cccc2ccccc12)N1CCN(Cc2ccc3c(c2)OCO3)CC1
InChIInChI=1S/C23H23N3O3/c27-23(24-20-7-3-5-18-4-1-2-6-19(18)20)26-12-10-25(11-13-26)15-17-8-9-21-22(14-17)29-16-28-21/h1-9,14H,10-13,15-16H2,(H,24,27)
InChIKeyOETDQTFZHCTUIL-UHFFFAOYSA-N
MW389.46 g/mol
LogP3.92
Rot. Bonds3

About 4-(1,3-benzodioxol-5-ylmethyl)-N-naphthalen-1-ylpiperazine-1-carboxamide

4-(1,3-benzodioxol-5-ylmethyl)-N-naphthalen-1-ylpiperazine-1-carboxamide (PubChem CID 1028504) has the molecular formula C23H23N3O3 and a molecular weight of 389.46 g/mol. Its IUPAC name is 4-(1,3-benzodioxol-5-ylmethyl)-N-naphthalen-1-ylpiperazine-1-carboxamide.

Molecular Properties

Compound Name4-(1,3-benzodioxol-5-ylmethyl)-N-naphthalen-1-ylpiperazine-1-carboxamide
PubChem CID1028504
Molecular FormulaC23H23N3O3
Molecular Weight389.46 g/mol
Exact Mass389.17
IUPAC Name4-(1,3-benzodioxol-5-ylmethyl)-N-naphthalen-1-ylpiperazine-1-carboxamide
SMILESO=C(Nc1cccc2ccccc12)N1CCN(Cc2ccc3c(c2)OCO3)CC1
InChIInChI=1S/C23H23N3O3/c27-23(24-20-7-3-5-18-4-1-2-6-19(18)20)26-12-10-25(11-13-26)15-17-8-9-21-22(14-17)29-16-28-21/h1-9,14H,10-13,15-16H2,(H,24,27)
InChIKeyOETDQTFZHCTUIL-UHFFFAOYSA-N
XLogP3.92
TPSA54.04 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.46
LogP ≤ 53.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[(2H-1,3-benzodioxol-5-yl)methyl]-N-(1-propylpiperidin-4-yl)-N'-[3-(trifluoromethyl)phenyl]urea
CID 126696344
Dehydroanonaine
CID 85821358
N-(1,3-benzodioxol-5-ylmethyl)-N'-(3,4-dimethylphenyl)urea
CID 6466120
7-(1,3-benzodioxol-5-ylmethyl)-2,3,4,4a,5,6-hexahydro-1H-pyrazino[1,2-a]quinoline
CID 134149355
N-(1,3-benzodioxol-5-ylmethyl)-N'-(2,3-dimethylphenyl)oxamide
CID 2265965
6,7-dimethoxy-1-methyl-N-phenyl-3,4-dihydro-1H-isoquinoline-2-carboxamide
CID 2812737
1-(1,3-Benzodioxol-5-ylmethyl)-3-(2-ethylphenyl)urea
CID 6470253
1-[1-(1,3-Benzodioxol-5-yl)ethyl]-3-(2-ethylphenyl)urea
CID 24818664
1-(1,3-Benzodioxol-5-ylmethyl)-3-naphthalen-1-ylurea
CID 788254
4-(1,3-benzodioxol-5-ylmethyl)-N-phenylpiperazine-1-carboxamide
CID 675027
6,7-dimethoxy-N-phenyl-3,4-dihydro-1H-isoquinoline-2-carboxamide
CID 4750171
1-[6-(4-Benzyl-piperidin-1-ylmethyl)-benzo[1,3]dioxol-5-yl]-3-(3-cyano-phenyl)-urea
CID 9982077

Frequently Asked Questions

What is the IUPAC name of 4-(1,3-benzodioxol-5-ylmethyl)-N-naphthalen-1-ylpiperazine-1-carboxamide?
The IUPAC name of 4-(1,3-benzodioxol-5-ylmethyl)-N-naphthalen-1-ylpiperazine-1-carboxamide (CID 1028504) is 4-(1,3-benzodioxol-5-ylmethyl)-N-naphthalen-1-ylpiperazine-1-carboxamide.
What is the SMILES notation for 4-(1,3-benzodioxol-5-ylmethyl)-N-naphthalen-1-ylpiperazine-1-carboxamide?
The canonical SMILES for 4-(1,3-benzodioxol-5-ylmethyl)-N-naphthalen-1-ylpiperazine-1-carboxamide is O=C(Nc1cccc2ccccc12)N1CCN(Cc2ccc3c(c2)OCO3)CC1.
What is the InChIKey of 4-(1,3-benzodioxol-5-ylmethyl)-N-naphthalen-1-ylpiperazine-1-carboxamide?
The InChIKey is OETDQTFZHCTUIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23N3O3/c27-23(24-20-7-3-5-18-4-1-2-6-19(18)20)26-12-10-25(11-13-26)15-17-8-9-21-22(14-17)29-16-28-21/h1-9,14H,10-13,15-16H2,(H,24,27).
What are the key properties of 4-(1,3-benzodioxol-5-ylmethyl)-N-naphthalen-1-ylpiperazine-1-carboxamide?
4-(1,3-benzodioxol-5-ylmethyl)-N-naphthalen-1-ylpiperazine-1-carboxamide has a molecular weight of 389.46 g/mol, XLogP of 3.92, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1,3-benzodioxol-5-ylmethyl)-N-naphthalen-1-ylpiperazine-1-carboxamide is sourced from PubChem (CID 1028504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).