N-(1,3-benzodioxol-5-ylcarbamoyl)-2-[[(1R)-1-(3-chlorophenyl)ethyl]amino]acetamide

C18H18ClN3O4 — CID 40789522

IUPACN-(1,3-benzodioxol-5-ylcarbamoyl)-2-[[(1R)-1-(3-chlorophenyl)ethyl]amino]acetamide
SMILESC[C@@H](NCC(=O)NC(=O)Nc1ccc2c(c1)OCO2)c1cccc(Cl)c1
InChIInChI=1S/C18H18ClN3O4/c1-11(12-3-2-4-13(19)7-12)20-9-17(23)22-18(24)21-14-5-6-15-16(8-14)26-10-25-15/h2-8,11,20H,9-10H2,1H3,(H2,21,22,23,24)/t11-/m1/s1
InChIKeyCIFKLQIMMJAZQZ-LLVKDONJSA-N
MW375.81 g/mol
LogP3.07
Rot. Bonds5

About N-(1,3-benzodioxol-5-ylcarbamoyl)-2-[[(1R)-1-(3-chlorophenyl)ethyl]amino]acetamide

N-(1,3-benzodioxol-5-ylcarbamoyl)-2-[[(1R)-1-(3-chlorophenyl)ethyl]amino]acetamide (PubChem CID 40789522) has the molecular formula C18H18ClN3O4 and a molecular weight of 375.81 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-ylcarbamoyl)-2-[[(1R)-1-(3-chlorophenyl)ethyl]amino]acetamide.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-ylcarbamoyl)-2-[[(1R)-1-(3-chlorophenyl)ethyl]amino]acetamide
PubChem CID40789522
Molecular FormulaC18H18ClN3O4
Molecular Weight375.81 g/mol
Exact Mass375.10
IUPAC NameN-(1,3-benzodioxol-5-ylcarbamoyl)-2-[[(1R)-1-(3-chlorophenyl)ethyl]amino]acetamide
SMILESC[C@@H](NCC(=O)NC(=O)Nc1ccc2c(c1)OCO2)c1cccc(Cl)c1
InChIInChI=1S/C18H18ClN3O4/c1-11(12-3-2-4-13(19)7-12)20-9-17(23)22-18(24)21-14-5-6-15-16(8-14)26-10-25-15/h2-8,11,20H,9-10H2,1H3,(H2,21,22,23,24)/t11-/m1/s1
InChIKeyCIFKLQIMMJAZQZ-LLVKDONJSA-N
XLogP3.07
TPSA88.69 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.81
LogP ≤ 53.07
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]-[(1S)-1-(3-chlorophenyl)ethyl]azanium
CID 9330762
N-(1,3-benzodioxol-5-yl)-2-[[(1R)-1-(3,4-difluorophenyl)ethyl]amino]acetamide
CID 9376473
N-(1,3-benzodioxol-5-ylcarbamoyl)-2-[1-(1-benzothiophen-3-yl)ethylamino]acetamide
CID 167966171
2-[[(1R)-1-(3-chlorophenyl)ethyl]amino]-N-[(2,4-dimethylphenyl)carbamoyl]acetamide
CID 9307643
2-[[(1S)-1-(3-chlorophenyl)ethyl]amino]-N-phenylacetamide
CID 9330859
2-[1-(1,3-benzodioxol-5-yl)ethylamino]-N-propan-2-ylacetamide
CID 43567784
N-(1,3-benzodioxol-5-yl)-2-[[1-(4-chlorophenyl)-2-methylpropyl]amino]acetamide
CID 18137507
N-(1,3-benzodioxol-5-yl)-2-[[(1S)-1-(furan-2-yl)ethyl]amino]acetamide
CID 8918206
N-[(1R)-1-(1,3-benzodioxol-5-yl)ethyl]-2-[[(1S)-1-(2,4-dichlorophenyl)ethyl]amino]acetamide
CID 9253836
N-(1,3-benzodioxol-5-ylcarbamoyl)-2-[[4-(3-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 18099854
2-[[(1S)-1-(3-chlorophenyl)ethyl]amino]-N-(2,6-diethylphenyl)acetamide
CID 9330816
N-(1,3-benzodioxol-5-ylcarbamoyl)-2-[(2,4-dichlorophenyl)methyl-methylamino]acetamide
CID 24681096

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-ylcarbamoyl)-2-[[(1R)-1-(3-chlorophenyl)ethyl]amino]acetamide?
The IUPAC name of N-(1,3-benzodioxol-5-ylcarbamoyl)-2-[[(1R)-1-(3-chlorophenyl)ethyl]amino]acetamide (CID 40789522) is N-(1,3-benzodioxol-5-ylcarbamoyl)-2-[[(1R)-1-(3-chlorophenyl)ethyl]amino]acetamide.
What is the SMILES notation for N-(1,3-benzodioxol-5-ylcarbamoyl)-2-[[(1R)-1-(3-chlorophenyl)ethyl]amino]acetamide?
The canonical SMILES for N-(1,3-benzodioxol-5-ylcarbamoyl)-2-[[(1R)-1-(3-chlorophenyl)ethyl]amino]acetamide is C[C@@H](NCC(=O)NC(=O)Nc1ccc2c(c1)OCO2)c1cccc(Cl)c1.
What is the InChIKey of N-(1,3-benzodioxol-5-ylcarbamoyl)-2-[[(1R)-1-(3-chlorophenyl)ethyl]amino]acetamide?
The InChIKey is CIFKLQIMMJAZQZ-LLVKDONJSA-N. The full InChI is InChI=1S/C18H18ClN3O4/c1-11(12-3-2-4-13(19)7-12)20-9-17(23)22-18(24)21-14-5-6-15-16(8-14)26-10-25-15/h2-8,11,20H,9-10H2,1H3,(H2,21,22,23,24)/t11-/m1/s1.
What are the key properties of N-(1,3-benzodioxol-5-ylcarbamoyl)-2-[[(1R)-1-(3-chlorophenyl)ethyl]amino]acetamide?
N-(1,3-benzodioxol-5-ylcarbamoyl)-2-[[(1R)-1-(3-chlorophenyl)ethyl]amino]acetamide has a molecular weight of 375.81 g/mol, XLogP of 3.07, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzodioxol-5-ylcarbamoyl)-2-[[(1R)-1-(3-chlorophenyl)ethyl]amino]acetamide is sourced from PubChem (CID 40789522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).