benzhydryl (5S)-2-imino-4-oxo-5-propylimidazolidine-1-carboxylate

C20H21N3O3 — CID 177390369

IUPACbenzhydryl (5S)-2-imino-4-oxo-5-propylimidazolidine-1-carboxylate
SMILES[H]/N=C1\NC(=O)[C@H](CCC)N1C(=O)OC(c1ccccc1)c1ccccc1
InChIInChI=1S/C20H21N3O3/c1-2-9-16-18(24)22-19(21)23(16)20(25)26-17(14-10-5-3-6-11-14)15-12-7-4-8-13-15/h3-8,10-13,16-17H,2,9H2,1H3,(H2,21,22,24)/t16-/m0/s1
InChIKeyFRMUAUZNBRSKQI-INIZCTEOSA-N
MW351.41 g/mol
LogP3.45
Rot. Bonds5

About benzhydryl (5S)-2-imino-4-oxo-5-propylimidazolidine-1-carboxylate

benzhydryl (5S)-2-imino-4-oxo-5-propylimidazolidine-1-carboxylate (PubChem CID 177390369) has the molecular formula C20H21N3O3 and a molecular weight of 351.41 g/mol. Its IUPAC name is benzhydryl (5S)-2-imino-4-oxo-5-propylimidazolidine-1-carboxylate.

Molecular Properties

Compound Namebenzhydryl (5S)-2-imino-4-oxo-5-propylimidazolidine-1-carboxylate
PubChem CID177390369
Molecular FormulaC20H21N3O3
Molecular Weight351.41 g/mol
Exact Mass351.16
IUPAC Namebenzhydryl (5S)-2-imino-4-oxo-5-propylimidazolidine-1-carboxylate
SMILES[H]/N=C1\NC(=O)[C@H](CCC)N1C(=O)OC(c1ccccc1)c1ccccc1
InChIInChI=1S/C20H21N3O3/c1-2-9-16-18(24)22-19(21)23(16)20(25)26-17(14-10-5-3-6-11-14)15-12-7-4-8-13-15/h3-8,10-13,16-17H,2,9H2,1H3,(H2,21,22,24)/t16-/m0/s1
InChIKeyFRMUAUZNBRSKQI-INIZCTEOSA-N
XLogP3.45
TPSA82.49 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.41
LogP ≤ 53.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

(4-methoxyphenyl)methyl (5S)-2-imino-4-oxo-5-propylimidazolidine-1-carboxylate
CID 177416163
3-oxo-N-(1-phenylethyl)-2-propyl-2,4-dihydroquinoxaline-1-carboxamide
CID 170319902
3-propyl-4-(thiophene-2-carbonyl)-1,3-dihydroquinoxalin-2-one
CID 170319935
benzhydryl piperazine-1-carboxylate
CID 69141758
benzhydryl 3,3-dimethylaziridine-2-carboxylate
CID 162933415
benzhydryl 2-bromopentanoate
CID 19603754
benzhydryl hexacosanoate
CID 23119643
benzhydryl 2,2-dihydroxyacetate
CID 11076121
benzhydryl 2-[(2-benzhydryloxy-2-oxoethyl)disulfanyl]acetate
CID 18965030
5-ethyl-1-(1-phenylethyl)imidazolidine-2,4-dione
CID 150985688
6-ethyl-1-(1-phenylethyl)-3-propylpiperazine-2,5-dione
CID 64957677
(3R)-2-[(1R)-2-hydroxy-1-phenylethyl]-3-propyl-3H-isoindol-1-one
CID 11312471

Frequently Asked Questions

What is the IUPAC name of benzhydryl (5S)-2-imino-4-oxo-5-propylimidazolidine-1-carboxylate?
The IUPAC name of benzhydryl (5S)-2-imino-4-oxo-5-propylimidazolidine-1-carboxylate (CID 177390369) is benzhydryl (5S)-2-imino-4-oxo-5-propylimidazolidine-1-carboxylate.
What is the SMILES notation for benzhydryl (5S)-2-imino-4-oxo-5-propylimidazolidine-1-carboxylate?
The canonical SMILES for benzhydryl (5S)-2-imino-4-oxo-5-propylimidazolidine-1-carboxylate is [H]/N=C1\NC(=O)[C@H](CCC)N1C(=O)OC(c1ccccc1)c1ccccc1.
What is the InChIKey of benzhydryl (5S)-2-imino-4-oxo-5-propylimidazolidine-1-carboxylate?
The InChIKey is FRMUAUZNBRSKQI-INIZCTEOSA-N. The full InChI is InChI=1S/C20H21N3O3/c1-2-9-16-18(24)22-19(21)23(16)20(25)26-17(14-10-5-3-6-11-14)15-12-7-4-8-13-15/h3-8,10-13,16-17H,2,9H2,1H3,(H2,21,22,24)/t16-/m0/s1.
What are the key properties of benzhydryl (5S)-2-imino-4-oxo-5-propylimidazolidine-1-carboxylate?
benzhydryl (5S)-2-imino-4-oxo-5-propylimidazolidine-1-carboxylate has a molecular weight of 351.41 g/mol, XLogP of 3.45, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzhydryl (5S)-2-imino-4-oxo-5-propylimidazolidine-1-carboxylate is sourced from PubChem (CID 177390369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).