N-[[(4R,5R)-2-[4-(2,5-dihydropyrrol-1-yl)phenyl]-4,5-dimethyl-1,3-dioxolan-2-yl]methyl]acetamide

C18H24N2O3 — CID 54388779

IUPACN-[[(4R,5R)-2-[4-(2,5-dihydropyrrol-1-yl)phenyl]-4,5-dimethyl-1,3-dioxolan-2-yl]methyl]acetamide
SMILESCC(=O)NCC1(c2ccc(N3CC=CC3)cc2)O[C@H](C)[C@@H](C)O1
InChIInChI=1S/C18H24N2O3/c1-13-14(2)23-18(22-13,12-19-15(3)21)16-6-8-17(9-7-16)20-10-4-5-11-20/h4-9,13-14H,10-12H2,1-3H3,(H,19,21)/t13-,14-/m1/s1
InChIKeyVFDMMIXESPJJJR-ZIAGYGMSSA-N
MW316.40 g/mol
LogP2.18
Rot. Bonds4

About N-[[(4R,5R)-2-[4-(2,5-dihydropyrrol-1-yl)phenyl]-4,5-dimethyl-1,3-dioxolan-2-yl]methyl]acetamide

N-[[(4R,5R)-2-[4-(2,5-dihydropyrrol-1-yl)phenyl]-4,5-dimethyl-1,3-dioxolan-2-yl]methyl]acetamide (PubChem CID 54388779) has the molecular formula C18H24N2O3 and a molecular weight of 316.40 g/mol. Its IUPAC name is N-[[(4R,5R)-2-[4-(2,5-dihydropyrrol-1-yl)phenyl]-4,5-dimethyl-1,3-dioxolan-2-yl]methyl]acetamide.

Molecular Properties

Compound NameN-[[(4R,5R)-2-[4-(2,5-dihydropyrrol-1-yl)phenyl]-4,5-dimethyl-1,3-dioxolan-2-yl]methyl]acetamide
PubChem CID54388779
Molecular FormulaC18H24N2O3
Molecular Weight316.40 g/mol
Exact Mass316.18
IUPAC NameN-[[(4R,5R)-2-[4-(2,5-dihydropyrrol-1-yl)phenyl]-4,5-dimethyl-1,3-dioxolan-2-yl]methyl]acetamide
SMILESCC(=O)NCC1(c2ccc(N3CC=CC3)cc2)O[C@H](C)[C@@H](C)O1
InChIInChI=1S/C18H24N2O3/c1-13-14(2)23-18(22-13,12-19-15(3)21)16-6-8-17(9-7-16)20-10-4-5-11-20/h4-9,13-14H,10-12H2,1-3H3,(H,19,21)/t13-,14-/m1/s1
InChIKeyVFDMMIXESPJJJR-ZIAGYGMSSA-N
XLogP2.18
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.40
LogP ≤ 52.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-[2,6-bis(methylsulfanyl)phenyl]-3-[[2-[4-(2,5-dihydropyrrol-1-yl)phenyl]-4,5-dimethyl-1,3-dioxolan-2-yl]methyl]urea
CID 67797421
1-[[2-[4-(2,5-dihydropyrrol-1-yl)phenyl]-5,5-dimethyl-1,3-dioxan-2-yl]methyl]-3-[2,6-di(propan-2-yl)phenyl]urea
CID 54047437
1-[[2-[4-(dimethylamino)phenyl]-4,5-dimethyl-1,3-dioxolan-2-yl]methyl]-3-[2,6-di(propan-2-yl)phenyl]urea
CID 19781959
1-[[4-(2,5-dihydropyrrol-1-yl)phenyl]methyl]-3-[(2R)-1-methoxypropan-2-yl]urea
CID 98184642
N-[2-[(3S)-3,4,5-trihydroxy-2-methyloxan-3-yl]ethyl]acetamide
CID 134582219
N-[(4-phenylmorpholin-2-yl)methyl]acetamide
CID 70790066
N-[(9-hydroxy-1-phenyl-3,6-diazatricyclo[4.3.1.13,8]undecan-9-yl)methyl]acetamide
CID 618386
N-(2-acetamidoethyl)-2-(4-phenylpiperazin-1-yl)acetamide
CID 36845543
N-[[4-(2-methylphenyl)oxan-4-yl]methyl]acetamide
CID 47071133
N-[(15-hydroxy-1-tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaenyl)methyl]acetamide
CID 154098024
N-[[3-(4-acetylphenyl)-2-sulfanylidene-1,3-oxazolidin-5-yl]methyl]acetamide
CID 10039989
1-[2,6-di(propan-2-yl)phenyl]-3-[[2-(4-imidazol-1-ylphenyl)-5,5-dimethyl-1,3-dioxan-2-yl]methyl]urea
CID 19781964

Frequently Asked Questions

What is the IUPAC name of N-[[(4R,5R)-2-[4-(2,5-dihydropyrrol-1-yl)phenyl]-4,5-dimethyl-1,3-dioxolan-2-yl]methyl]acetamide?
The IUPAC name of N-[[(4R,5R)-2-[4-(2,5-dihydropyrrol-1-yl)phenyl]-4,5-dimethyl-1,3-dioxolan-2-yl]methyl]acetamide (CID 54388779) is N-[[(4R,5R)-2-[4-(2,5-dihydropyrrol-1-yl)phenyl]-4,5-dimethyl-1,3-dioxolan-2-yl]methyl]acetamide.
What is the SMILES notation for N-[[(4R,5R)-2-[4-(2,5-dihydropyrrol-1-yl)phenyl]-4,5-dimethyl-1,3-dioxolan-2-yl]methyl]acetamide?
The canonical SMILES for N-[[(4R,5R)-2-[4-(2,5-dihydropyrrol-1-yl)phenyl]-4,5-dimethyl-1,3-dioxolan-2-yl]methyl]acetamide is CC(=O)NCC1(c2ccc(N3CC=CC3)cc2)O[C@H](C)[C@@H](C)O1.
What is the InChIKey of N-[[(4R,5R)-2-[4-(2,5-dihydropyrrol-1-yl)phenyl]-4,5-dimethyl-1,3-dioxolan-2-yl]methyl]acetamide?
The InChIKey is VFDMMIXESPJJJR-ZIAGYGMSSA-N. The full InChI is InChI=1S/C18H24N2O3/c1-13-14(2)23-18(22-13,12-19-15(3)21)16-6-8-17(9-7-16)20-10-4-5-11-20/h4-9,13-14H,10-12H2,1-3H3,(H,19,21)/t13-,14-/m1/s1.
What are the key properties of N-[[(4R,5R)-2-[4-(2,5-dihydropyrrol-1-yl)phenyl]-4,5-dimethyl-1,3-dioxolan-2-yl]methyl]acetamide?
N-[[(4R,5R)-2-[4-(2,5-dihydropyrrol-1-yl)phenyl]-4,5-dimethyl-1,3-dioxolan-2-yl]methyl]acetamide has a molecular weight of 316.40 g/mol, XLogP of 2.18, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(4R,5R)-2-[4-(2,5-dihydropyrrol-1-yl)phenyl]-4,5-dimethyl-1,3-dioxolan-2-yl]methyl]acetamide is sourced from PubChem (CID 54388779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).