(2S)-N-[3-[[4-(dimethylamino)-2-methylphenyl]carbamoyl]phenyl]oxolane-2-carboxamide

C21H25N3O3 — CID 94108693

IUPAC(2S)-N-[3-[[4-(dimethylamino)-2-methylphenyl]carbamoyl]phenyl]oxolane-2-carboxamide
SMILESCc1cc(N(C)C)ccc1NC(=O)c1cccc(NC(=O)[C@@H]2CCCO2)c1
InChIInChI=1S/C21H25N3O3/c1-14-12-17(24(2)3)9-10-18(14)23-20(25)15-6-4-7-16(13-15)22-21(26)19-8-5-11-27-19/h4,6-7,9-10,12-13,19H,5,8,11H2,1-3H3,(H,22,26)(H,23,25)/t19-/m0/s1
InChIKeyWJTHOCTUOFUDTC-IBGZPJMESA-N
MW367.45 g/mol
LogP3.43
Rot. Bonds5

About (2S)-N-[3-[[4-(dimethylamino)-2-methylphenyl]carbamoyl]phenyl]oxolane-2-carboxamide

(2S)-N-[3-[[4-(dimethylamino)-2-methylphenyl]carbamoyl]phenyl]oxolane-2-carboxamide (PubChem CID 94108693) has the molecular formula C21H25N3O3 and a molecular weight of 367.45 g/mol. Its IUPAC name is (2S)-N-[3-[[4-(dimethylamino)-2-methylphenyl]carbamoyl]phenyl]oxolane-2-carboxamide.

Molecular Properties

Compound Name(2S)-N-[3-[[4-(dimethylamino)-2-methylphenyl]carbamoyl]phenyl]oxolane-2-carboxamide
PubChem CID94108693
Molecular FormulaC21H25N3O3
Molecular Weight367.45 g/mol
Exact Mass367.19
IUPAC Name(2S)-N-[3-[[4-(dimethylamino)-2-methylphenyl]carbamoyl]phenyl]oxolane-2-carboxamide
SMILESCc1cc(N(C)C)ccc1NC(=O)c1cccc(NC(=O)[C@@H]2CCCO2)c1
InChIInChI=1S/C21H25N3O3/c1-14-12-17(24(2)3)9-10-18(14)23-20(25)15-6-4-7-16(13-15)22-21(26)19-8-5-11-27-19/h4,6-7,9-10,12-13,19H,5,8,11H2,1-3H3,(H,22,26)(H,23,25)/t19-/m0/s1
InChIKeyWJTHOCTUOFUDTC-IBGZPJMESA-N
XLogP3.43
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.45
LogP ≤ 53.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Related Compounds

(2S)-N-[3-[(2-iodophenyl)carbamoyl]phenyl]oxolane-2-carboxamide
CID 31700256
N-[3-[(3-iodophenyl)carbamoyl]phenyl]oxolane-2-carboxamide
CID 42943923
(2S)-N-[3-[[4-(dimethylamino)phenyl]methyl-methylcarbamoyl]phenyl]oxolane-2-carboxamide
CID 35745859
N-[3-[[2-(4-bromo-2-methylanilino)-2-oxoethyl]-methylcarbamoyl]phenyl]oxolane-2-carboxamide
CID 46531936
(2S)-N-[3-[(4-iodophenyl)carbamoyl]phenyl]oxolane-2-carboxamide
CID 32800947
N-[3-[(2,3-dichlorophenyl)carbamoyl]phenyl]oxolane-2-carboxamide
CID 43049586
N-[3-[(2-ethyl-6-methylphenyl)carbamoyl]phenyl]oxolane-2-carboxamide
CID 46634844
(2S)-N-[4-(dimethylamino)phenyl]oxolane-2-carboxamide
CID 40572409
N-[3-[(3-fluorophenyl)carbamoyl]phenyl]oxolane-2-carboxamide
CID 46634846
(2S)-N-[3-[[(2S)-oxolane-2-carbonyl]amino]phenyl]oxolane-2-carboxamide
CID 7027817
N-[3-[(3-chloro-2-fluorophenyl)carbamoyl]phenyl]oxolane-2-carboxamide
CID 43049754
3-[[(2S)-oxolane-2-carbonyl]amino]benzoic acid
CID 839554

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[3-[[4-(dimethylamino)-2-methylphenyl]carbamoyl]phenyl]oxolane-2-carboxamide?
The IUPAC name of (2S)-N-[3-[[4-(dimethylamino)-2-methylphenyl]carbamoyl]phenyl]oxolane-2-carboxamide (CID 94108693) is (2S)-N-[3-[[4-(dimethylamino)-2-methylphenyl]carbamoyl]phenyl]oxolane-2-carboxamide.
What is the SMILES notation for (2S)-N-[3-[[4-(dimethylamino)-2-methylphenyl]carbamoyl]phenyl]oxolane-2-carboxamide?
The canonical SMILES for (2S)-N-[3-[[4-(dimethylamino)-2-methylphenyl]carbamoyl]phenyl]oxolane-2-carboxamide is Cc1cc(N(C)C)ccc1NC(=O)c1cccc(NC(=O)[C@@H]2CCCO2)c1.
What is the InChIKey of (2S)-N-[3-[[4-(dimethylamino)-2-methylphenyl]carbamoyl]phenyl]oxolane-2-carboxamide?
The InChIKey is WJTHOCTUOFUDTC-IBGZPJMESA-N. The full InChI is InChI=1S/C21H25N3O3/c1-14-12-17(24(2)3)9-10-18(14)23-20(25)15-6-4-7-16(13-15)22-21(26)19-8-5-11-27-19/h4,6-7,9-10,12-13,19H,5,8,11H2,1-3H3,(H,22,26)(H,23,25)/t19-/m0/s1.
What are the key properties of (2S)-N-[3-[[4-(dimethylamino)-2-methylphenyl]carbamoyl]phenyl]oxolane-2-carboxamide?
(2S)-N-[3-[[4-(dimethylamino)-2-methylphenyl]carbamoyl]phenyl]oxolane-2-carboxamide has a molecular weight of 367.45 g/mol, XLogP of 3.43, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[3-[[4-(dimethylamino)-2-methylphenyl]carbamoyl]phenyl]oxolane-2-carboxamide is sourced from PubChem (CID 94108693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).