(4S)-4-butan-2-yl-1-(2-nitrophenyl)-3-phenylimidazolidine

C19H23N3O2 — CID 175426274

IUPAC(4S)-4-butan-2-yl-1-(2-nitrophenyl)-3-phenylimidazolidine
SMILESCCC(C)[C@H]1CN(c2ccccc2[N+](=O)[O-])CN1c1ccccc1
InChIInChI=1S/C19H23N3O2/c1-3-15(2)19-13-20(14-21(19)16-9-5-4-6-10-16)17-11-7-8-12-18(17)22(23)24/h4-12,15,19H,3,13-14H2,1-2H3/t15?,19-/m1/s1
InChIKeyKLAGXDPQSFONEN-XCWJXAQQSA-N
MW325.41 g/mol
LogP4.29
Rot. Bonds5

About (4S)-4-butan-2-yl-1-(2-nitrophenyl)-3-phenylimidazolidine

(4S)-4-butan-2-yl-1-(2-nitrophenyl)-3-phenylimidazolidine (PubChem CID 175426274) has the molecular formula C19H23N3O2 and a molecular weight of 325.41 g/mol. Its IUPAC name is (4S)-4-butan-2-yl-1-(2-nitrophenyl)-3-phenylimidazolidine.

Molecular Properties

Compound Name(4S)-4-butan-2-yl-1-(2-nitrophenyl)-3-phenylimidazolidine
PubChem CID175426274
Molecular FormulaC19H23N3O2
Molecular Weight325.41 g/mol
Exact Mass325.18
IUPAC Name(4S)-4-butan-2-yl-1-(2-nitrophenyl)-3-phenylimidazolidine
SMILESCCC(C)[C@H]1CN(c2ccccc2[N+](=O)[O-])CN1c1ccccc1
InChIInChI=1S/C19H23N3O2/c1-3-15(2)19-13-20(14-21(19)16-9-5-4-6-10-16)17-11-7-8-12-18(17)22(23)24/h4-12,15,19H,3,13-14H2,1-2H3/t15?,19-/m1/s1
InChIKeyKLAGXDPQSFONEN-XCWJXAQQSA-N
XLogP4.29
TPSA49.62 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.41
LogP ≤ 54.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(3R,5R)-3,5-dimethyl-1-(2-nitrophenyl)piperazine
CID 7059973
1-benzyl-4-(2-nitrophenyl)piperazin-1-ium
CID 7923019
(2R,6R)-2,6-dimethyl-4-(2-nitrophenyl)morpholine
CID 7210197
4-benzyl-1-(2-nitrophenyl)piperidine
CID 7923050
1-benzyl-4-(2-nitrophenyl)piperazine
CID 518171
4-ethoxy-1-(2-nitrophenyl)piperidine
CID 133271369
(2S)-2-[4-(2-nitrophenyl)piperazin-1-yl]propanoic acid
CID 94397062
ethane;1-(2-nitrophenyl)piperidine
CID 177332919
[4-(2-nitrophenyl)morpholin-2-yl]methanol
CID 79839619
1-(2-nitrophenyl)-3-phenylmethoxypiperidine
CID 166130248
1-(2-nitrophenyl)-N-(1-phenylbutyl)piperidine-4-carboxamide
CID 17499311
N-[1-(2-nitrophenyl)piperidin-4-yl]ethanesulfonamide
CID 78862241

Frequently Asked Questions

What is the IUPAC name of (4S)-4-butan-2-yl-1-(2-nitrophenyl)-3-phenylimidazolidine?
The IUPAC name of (4S)-4-butan-2-yl-1-(2-nitrophenyl)-3-phenylimidazolidine (CID 175426274) is (4S)-4-butan-2-yl-1-(2-nitrophenyl)-3-phenylimidazolidine.
What is the SMILES notation for (4S)-4-butan-2-yl-1-(2-nitrophenyl)-3-phenylimidazolidine?
The canonical SMILES for (4S)-4-butan-2-yl-1-(2-nitrophenyl)-3-phenylimidazolidine is CCC(C)[C@H]1CN(c2ccccc2[N+](=O)[O-])CN1c1ccccc1.
What is the InChIKey of (4S)-4-butan-2-yl-1-(2-nitrophenyl)-3-phenylimidazolidine?
The InChIKey is KLAGXDPQSFONEN-XCWJXAQQSA-N. The full InChI is InChI=1S/C19H23N3O2/c1-3-15(2)19-13-20(14-21(19)16-9-5-4-6-10-16)17-11-7-8-12-18(17)22(23)24/h4-12,15,19H,3,13-14H2,1-2H3/t15?,19-/m1/s1.
What are the key properties of (4S)-4-butan-2-yl-1-(2-nitrophenyl)-3-phenylimidazolidine?
(4S)-4-butan-2-yl-1-(2-nitrophenyl)-3-phenylimidazolidine has a molecular weight of 325.41 g/mol, XLogP of 4.29, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-butan-2-yl-1-(2-nitrophenyl)-3-phenylimidazolidine is sourced from PubChem (CID 175426274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).