N-(1,3-benzodioxol-5-yl)-N-[(3-chloro-4-methoxyphenyl)carbamoyl]formamide

C16H13ClN2O5 — CID 87890643

IUPACN-(1,3-benzodioxol-5-yl)-N-[(3-chloro-4-methoxyphenyl)carbamoyl]formamide
SMILESCOc1ccc(NC(=O)N(C=O)c2ccc3c(c2)OCO3)cc1Cl
InChIInChI=1S/C16H13ClN2O5/c1-22-13-4-2-10(6-12(13)17)18-16(21)19(8-20)11-3-5-14-15(7-11)24-9-23-14/h2-8H,9H2,1H3,(H,18,21)
InChIKeyIGAGHJVXEJDFJI-UHFFFAOYSA-N
MW348.74 g/mol
LogP3.27
Rot. Bonds4

About N-(1,3-benzodioxol-5-yl)-N-[(3-chloro-4-methoxyphenyl)carbamoyl]formamide

N-(1,3-benzodioxol-5-yl)-N-[(3-chloro-4-methoxyphenyl)carbamoyl]formamide (PubChem CID 87890643) has the molecular formula C16H13ClN2O5 and a molecular weight of 348.74 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-yl)-N-[(3-chloro-4-methoxyphenyl)carbamoyl]formamide.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-yl)-N-[(3-chloro-4-methoxyphenyl)carbamoyl]formamide
PubChem CID87890643
Molecular FormulaC16H13ClN2O5
Molecular Weight348.74 g/mol
Exact Mass348.05
IUPAC NameN-(1,3-benzodioxol-5-yl)-N-[(3-chloro-4-methoxyphenyl)carbamoyl]formamide
SMILESCOc1ccc(NC(=O)N(C=O)c2ccc3c(c2)OCO3)cc1Cl
InChIInChI=1S/C16H13ClN2O5/c1-22-13-4-2-10(6-12(13)17)18-16(21)19(8-20)11-3-5-14-15(7-11)24-9-23-14/h2-8H,9H2,1H3,(H,18,21)
InChIKeyIGAGHJVXEJDFJI-UHFFFAOYSA-N
XLogP3.27
TPSA77.10 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.74
LogP ≤ 53.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-(1,3-benzodioxol-5-yl)-N-(1,3-benzodioxol-5-ylcarbamoyl)formamide
CID 87890859
N-(1,3-benzodioxol-5-ylcarbamoyl)-N-[4-(trifluoromethyl)phenyl]formamide
CID 22245929
N-(1,3-benzodioxol-5-ylcarbamoyl)-N-[4-fluoro-3-(trifluoromethyl)phenyl]formamide
CID 22245951
(2S)-2-(1,3-benzodioxol-5-ylamino)-N-(3-chloro-4-methoxyphenyl)-2-phenylacetamide
CID 2471699
N-(3-chloro-4-methoxyphenyl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide
CID 7934883
1-[2-(1,3-benzodioxol-5-yloxy)ethyl]-3-(3-chloro-4-methoxyphenyl)urea
CID 112975182
N-(1,3-benzodioxol-5-yl)-N-[[3-(trifluoromethylsulfanyl)phenyl]carbamoyl]formamide
CID 87890265
[(1S)-2-(3-chloro-4-methoxyanilino)-2-oxo-1-phenylethyl] 1,3-benzodioxole-5-carboxylate
CID 2465836
1,3-bis(1,3-benzodioxol-5-yl)-1-methylurea
CID 167788947
N-(3-chloro-4-methoxyphenyl)-2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)acetamide
CID 109008848
2-[N-(benzenesulfonyl)-3-chloro-4-methoxyanilino]-N-(1,3-benzodioxol-5-yl)acetamide
CID 1142878
1-(3-chloro-4-methoxyphenyl)-3-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclopropyl]urea
CID 113216031

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-yl)-N-[(3-chloro-4-methoxyphenyl)carbamoyl]formamide?
The IUPAC name of N-(1,3-benzodioxol-5-yl)-N-[(3-chloro-4-methoxyphenyl)carbamoyl]formamide (CID 87890643) is N-(1,3-benzodioxol-5-yl)-N-[(3-chloro-4-methoxyphenyl)carbamoyl]formamide.
What is the SMILES notation for N-(1,3-benzodioxol-5-yl)-N-[(3-chloro-4-methoxyphenyl)carbamoyl]formamide?
The canonical SMILES for N-(1,3-benzodioxol-5-yl)-N-[(3-chloro-4-methoxyphenyl)carbamoyl]formamide is COc1ccc(NC(=O)N(C=O)c2ccc3c(c2)OCO3)cc1Cl.
What is the InChIKey of N-(1,3-benzodioxol-5-yl)-N-[(3-chloro-4-methoxyphenyl)carbamoyl]formamide?
The InChIKey is IGAGHJVXEJDFJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13ClN2O5/c1-22-13-4-2-10(6-12(13)17)18-16(21)19(8-20)11-3-5-14-15(7-11)24-9-23-14/h2-8H,9H2,1H3,(H,18,21).
What are the key properties of N-(1,3-benzodioxol-5-yl)-N-[(3-chloro-4-methoxyphenyl)carbamoyl]formamide?
N-(1,3-benzodioxol-5-yl)-N-[(3-chloro-4-methoxyphenyl)carbamoyl]formamide has a molecular weight of 348.74 g/mol, XLogP of 3.27, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzodioxol-5-yl)-N-[(3-chloro-4-methoxyphenyl)carbamoyl]formamide is sourced from PubChem (CID 87890643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).