2-[(3-cyanophenyl)carbamoyl-propan-2-ylamino]-N-(furan-2-ylmethyl)-N-[[(2S)-oxolan-2-yl]methyl]acetamide

C23H28N4O4 — CID 1058384

IUPAC2-[(3-cyanophenyl)carbamoyl-propan-2-ylamino]-N-(furan-2-ylmethyl)-N-[[(2S)-oxolan-2-yl]methyl]acetamide
SMILESCC(C)N(CC(=O)N(Cc1ccco1)C[C@@H]1CCCO1)C(=O)Nc1cccc(C#N)c1
InChIInChI=1S/C23H28N4O4/c1-17(2)27(23(29)25-19-7-3-6-18(12-19)13-24)16-22(28)26(14-20-8-4-10-30-20)15-21-9-5-11-31-21/h3-4,6-8,10,12,17,21H,5,9,11,14-16H2,1-2H3,(H,25,29)/t21-/m0/s1
InChIKeyGJRMAORWVXESBE-NRFANRHFSA-N
MW424.50 g/mol
LogP3.60
Rot. Bonds8

About 2-[(3-cyanophenyl)carbamoyl-propan-2-ylamino]-N-(furan-2-ylmethyl)-N-[[(2S)-oxolan-2-yl]methyl]acetamide

2-[(3-cyanophenyl)carbamoyl-propan-2-ylamino]-N-(furan-2-ylmethyl)-N-[[(2S)-oxolan-2-yl]methyl]acetamide (PubChem CID 1058384) has the molecular formula C23H28N4O4 and a molecular weight of 424.50 g/mol. Its IUPAC name is 2-[(3-cyanophenyl)carbamoyl-propan-2-ylamino]-N-(furan-2-ylmethyl)-N-[[(2S)-oxolan-2-yl]methyl]acetamide.

Molecular Properties

Compound Name2-[(3-cyanophenyl)carbamoyl-propan-2-ylamino]-N-(furan-2-ylmethyl)-N-[[(2S)-oxolan-2-yl]methyl]acetamide
PubChem CID1058384
Molecular FormulaC23H28N4O4
Molecular Weight424.50 g/mol
Exact Mass424.21
IUPAC Name2-[(3-cyanophenyl)carbamoyl-propan-2-ylamino]-N-(furan-2-ylmethyl)-N-[[(2S)-oxolan-2-yl]methyl]acetamide
SMILESCC(C)N(CC(=O)N(Cc1ccco1)C[C@@H]1CCCO1)C(=O)Nc1cccc(C#N)c1
InChIInChI=1S/C23H28N4O4/c1-17(2)27(23(29)25-19-7-3-6-18(12-19)13-24)16-22(28)26(14-20-8-4-10-30-20)15-21-9-5-11-31-21/h3-4,6-8,10,12,17,21H,5,9,11,14-16H2,1-2H3,(H,25,29)/t21-/m0/s1
InChIKeyGJRMAORWVXESBE-NRFANRHFSA-N
XLogP3.60
TPSA98.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.50
LogP ≤ 53.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-(furan-2-ylmethyl)-2-[(4-methoxyphenyl)carbamoyl-propan-2-ylamino]-N-[[(2R)-oxolan-2-yl]methyl]acetamide
CID 1058395
3-(3-acetylphenyl)-1-(furan-2-ylmethyl)-1-[[(2R)-oxolan-2-yl]methyl]urea
CID 94652128
N-[2-[furan-2-ylmethyl-[[(2S)-oxolan-2-yl]methyl]amino]-2-oxoethyl]-N-propan-2-ylheptanamide
CID 7237047
2-[[(2S)-butan-2-yl]-(tert-butylcarbamoyl)amino]-N-(furan-2-ylmethyl)-N-[[(2S)-oxolan-2-yl]methyl]acetamide
CID 93110281
N-[2-[furan-2-ylmethyl(oxolan-2-ylmethyl)amino]-2-oxoethyl]-3-phenyl-N-propan-2-ylprop-2-enamide
CID 3638962
N-[(2S)-butan-2-yl]-N-[2-[furan-2-ylmethyl-[[(2S)-oxolan-2-yl]methyl]amino]-2-oxoethyl]-3-methylbenzamide
CID 7297141
3-acetamido-N-(furan-2-ylmethyl)-N-(oxolan-2-ylmethyl)benzamide
CID 86840469
N-(1,3-benzodioxol-5-ylmethyl)-2-[(3-cyanophenyl)carbamoyl-[[(2R)-oxolan-2-yl]methyl]amino]-N-[(5-methylfuran-2-yl)methyl]acetamide
CID 98413064
2-[(3-fluorophenyl)carbamoyl-(oxolan-2-ylmethyl)amino]-N-[(4-fluorophenyl)methyl]-N-(furan-2-ylmethyl)acetamide
CID 4059297
N-(furan-2-ylmethyl)-2-[2-methylpropyl(methylsulfonyl)amino]-N-[[(2R)-oxolan-2-yl]methyl]acetamide
CID 93110315
N-[2-[furan-2-ylmethyl(oxolan-2-ylmethyl)amino]-2-oxoethyl]-3-(4-nitrophenyl)-N-propan-2-ylprop-2-enamide
CID 3638963
N-butan-2-yl-3,4-dichloro-N-[2-[furan-2-ylmethyl(oxolan-2-ylmethyl)amino]-2-oxoethyl]benzamide
CID 42773390

Frequently Asked Questions

What is the IUPAC name of 2-[(3-cyanophenyl)carbamoyl-propan-2-ylamino]-N-(furan-2-ylmethyl)-N-[[(2S)-oxolan-2-yl]methyl]acetamide?
The IUPAC name of 2-[(3-cyanophenyl)carbamoyl-propan-2-ylamino]-N-(furan-2-ylmethyl)-N-[[(2S)-oxolan-2-yl]methyl]acetamide (CID 1058384) is 2-[(3-cyanophenyl)carbamoyl-propan-2-ylamino]-N-(furan-2-ylmethyl)-N-[[(2S)-oxolan-2-yl]methyl]acetamide.
What is the SMILES notation for 2-[(3-cyanophenyl)carbamoyl-propan-2-ylamino]-N-(furan-2-ylmethyl)-N-[[(2S)-oxolan-2-yl]methyl]acetamide?
The canonical SMILES for 2-[(3-cyanophenyl)carbamoyl-propan-2-ylamino]-N-(furan-2-ylmethyl)-N-[[(2S)-oxolan-2-yl]methyl]acetamide is CC(C)N(CC(=O)N(Cc1ccco1)C[C@@H]1CCCO1)C(=O)Nc1cccc(C#N)c1.
What is the InChIKey of 2-[(3-cyanophenyl)carbamoyl-propan-2-ylamino]-N-(furan-2-ylmethyl)-N-[[(2S)-oxolan-2-yl]methyl]acetamide?
The InChIKey is GJRMAORWVXESBE-NRFANRHFSA-N. The full InChI is InChI=1S/C23H28N4O4/c1-17(2)27(23(29)25-19-7-3-6-18(12-19)13-24)16-22(28)26(14-20-8-4-10-30-20)15-21-9-5-11-31-21/h3-4,6-8,10,12,17,21H,5,9,11,14-16H2,1-2H3,(H,25,29)/t21-/m0/s1.
What are the key properties of 2-[(3-cyanophenyl)carbamoyl-propan-2-ylamino]-N-(furan-2-ylmethyl)-N-[[(2S)-oxolan-2-yl]methyl]acetamide?
2-[(3-cyanophenyl)carbamoyl-propan-2-ylamino]-N-(furan-2-ylmethyl)-N-[[(2S)-oxolan-2-yl]methyl]acetamide has a molecular weight of 424.50 g/mol, XLogP of 3.60, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-cyanophenyl)carbamoyl-propan-2-ylamino]-N-(furan-2-ylmethyl)-N-[[(2S)-oxolan-2-yl]methyl]acetamide is sourced from PubChem (CID 1058384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).