(2S)-N-[3-[[4-(dimethylamino)phenyl]methyl-methylcarbamoyl]phenyl]oxolane-2-carboxamide

C22H27N3O3 — CID 35745859

IUPAC(2S)-N-[3-[[4-(dimethylamino)phenyl]methyl-methylcarbamoyl]phenyl]oxolane-2-carboxamide
SMILESCN(Cc1ccc(N(C)C)cc1)C(=O)c1cccc(NC(=O)[C@@H]2CCCO2)c1
InChIInChI=1S/C22H27N3O3/c1-24(2)19-11-9-16(10-12-19)15-25(3)22(27)17-6-4-7-18(14-17)23-21(26)20-8-5-13-28-20/h4,6-7,9-12,14,20H,5,8,13,15H2,1-3H3,(H,23,26)/t20-/m0/s1
InChIKeyFSBTYMCXLXRNSH-FQEVSTJZSA-N
MW381.48 g/mol
LogP3.14
Rot. Bonds6

About (2S)-N-[3-[[4-(dimethylamino)phenyl]methyl-methylcarbamoyl]phenyl]oxolane-2-carboxamide

(2S)-N-[3-[[4-(dimethylamino)phenyl]methyl-methylcarbamoyl]phenyl]oxolane-2-carboxamide (PubChem CID 35745859) has the molecular formula C22H27N3O3 and a molecular weight of 381.48 g/mol. Its IUPAC name is (2S)-N-[3-[[4-(dimethylamino)phenyl]methyl-methylcarbamoyl]phenyl]oxolane-2-carboxamide.

Molecular Properties

Compound Name(2S)-N-[3-[[4-(dimethylamino)phenyl]methyl-methylcarbamoyl]phenyl]oxolane-2-carboxamide
PubChem CID35745859
Molecular FormulaC22H27N3O3
Molecular Weight381.48 g/mol
Exact Mass381.21
IUPAC Name(2S)-N-[3-[[4-(dimethylamino)phenyl]methyl-methylcarbamoyl]phenyl]oxolane-2-carboxamide
SMILESCN(Cc1ccc(N(C)C)cc1)C(=O)c1cccc(NC(=O)[C@@H]2CCCO2)c1
InChIInChI=1S/C22H27N3O3/c1-24(2)19-11-9-16(10-12-19)15-25(3)22(27)17-6-4-7-18(14-17)23-21(26)20-8-5-13-28-20/h4,6-7,9-12,14,20H,5,8,13,15H2,1-3H3,(H,23,26)/t20-/m0/s1
InChIKeyFSBTYMCXLXRNSH-FQEVSTJZSA-N
XLogP3.14
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.48
LogP ≤ 53.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}, {'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

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Related Compounds

N-[3-[(4-cyanophenyl)methyl-methylcarbamoyl]phenyl]oxolane-2-carboxamide
CID 134004304
(2S)-N-[3-[furan-2-ylmethyl(methyl)carbamoyl]phenyl]oxolane-2-carboxamide
CID 94020588
N-[3-[methyl-[(3-methyl-4-pyridinyl)methyl]carbamoyl]phenyl]oxolane-2-carboxamide
CID 56758407
N-[3-[methyl-[[2-(trifluoromethyl)phenyl]methyl]carbamoyl]phenyl]oxolane-2-carboxamide
CID 42890216
(2S)-N-[4-(dimethylamino)phenyl]oxolane-2-carboxamide
CID 40572409
N-[3-[2-(methanesulfonamido)ethyl-methylcarbamoyl]phenyl]oxolane-2-carboxamide
CID 75463883
N-[3-[1H-benzimidazol-2-ylmethyl(methyl)carbamoyl]phenyl]oxolane-2-carboxamide
CID 42951709
N-[3-[(3-amino-4-methylpentyl)-methylcarbamoyl]phenyl]oxolane-2-carboxamide;hydrochloride
CID 119661064
N-[3-[ethyl(phenyl)carbamoyl]phenyl]oxolane-2-carboxamide
CID 46548651
(2S)-N-[3-[[4-(dimethylamino)-2-methylphenyl]carbamoyl]phenyl]oxolane-2-carboxamide
CID 94108693
N-[3-[[1-(difluoromethyl)imidazol-2-yl]methyl-methylcarbamoyl]phenyl]oxolane-2-carboxamide
CID 42949411
3-acetamido-N-[[4-(dimethylamino)phenyl]methyl]-N-[[(2R)-oxolan-2-yl]methyl]benzamide
CID 9120104

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[3-[[4-(dimethylamino)phenyl]methyl-methylcarbamoyl]phenyl]oxolane-2-carboxamide?
The IUPAC name of (2S)-N-[3-[[4-(dimethylamino)phenyl]methyl-methylcarbamoyl]phenyl]oxolane-2-carboxamide (CID 35745859) is (2S)-N-[3-[[4-(dimethylamino)phenyl]methyl-methylcarbamoyl]phenyl]oxolane-2-carboxamide.
What is the SMILES notation for (2S)-N-[3-[[4-(dimethylamino)phenyl]methyl-methylcarbamoyl]phenyl]oxolane-2-carboxamide?
The canonical SMILES for (2S)-N-[3-[[4-(dimethylamino)phenyl]methyl-methylcarbamoyl]phenyl]oxolane-2-carboxamide is CN(Cc1ccc(N(C)C)cc1)C(=O)c1cccc(NC(=O)[C@@H]2CCCO2)c1.
What is the InChIKey of (2S)-N-[3-[[4-(dimethylamino)phenyl]methyl-methylcarbamoyl]phenyl]oxolane-2-carboxamide?
The InChIKey is FSBTYMCXLXRNSH-FQEVSTJZSA-N. The full InChI is InChI=1S/C22H27N3O3/c1-24(2)19-11-9-16(10-12-19)15-25(3)22(27)17-6-4-7-18(14-17)23-21(26)20-8-5-13-28-20/h4,6-7,9-12,14,20H,5,8,13,15H2,1-3H3,(H,23,26)/t20-/m0/s1.
What are the key properties of (2S)-N-[3-[[4-(dimethylamino)phenyl]methyl-methylcarbamoyl]phenyl]oxolane-2-carboxamide?
(2S)-N-[3-[[4-(dimethylamino)phenyl]methyl-methylcarbamoyl]phenyl]oxolane-2-carboxamide has a molecular weight of 381.48 g/mol, XLogP of 3.14, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[3-[[4-(dimethylamino)phenyl]methyl-methylcarbamoyl]phenyl]oxolane-2-carboxamide is sourced from PubChem (CID 35745859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).