2-[5-[(2R)-4,4-dimethyl-1-(3-methyl-4-nitrophenyl)imidazolidin-2-yl]pentyl]-4,4-dimethyl-1-(3-methyl-4-nitrophenyl)imidazolidine

C29H42N6O4 — CID 123798085

IUPAC2-[5-[(2R)-4,4-dimethyl-1-(3-methyl-4-nitrophenyl)imidazolidin-2-yl]pentyl]-4,4-dimethyl-1-(3-methyl-4-nitrophenyl)imidazolidine
SMILESCc1cc(N2CC(C)(C)NC2CCCCC[C@@H]2NC(C)(C)CN2c2ccc([N+](=O)[O-])c(C)c2)ccc1[N+](=O)[O-]
InChIInChI=1S/C29H42N6O4/c1-20-16-22(12-14-24(20)34(36)37)32-18-28(3,4)30-26(32)10-8-7-9-11-27-31-29(5,6)19-33(27)23-13-15-25(35(38)39)21(2)17-23/h12-17,26-27,30-31H,7-11,18-19H2,1-6H3/t26-,27?/m1/s1
InChIKeyNJJPKHPKBBRZCC-AVJYQCBHSA-N
MW538.69 g/mol
LogP5.80
Rot. Bonds10

About 2-[5-[(2R)-4,4-dimethyl-1-(3-methyl-4-nitrophenyl)imidazolidin-2-yl]pentyl]-4,4-dimethyl-1-(3-methyl-4-nitrophenyl)imidazolidine

2-[5-[(2R)-4,4-dimethyl-1-(3-methyl-4-nitrophenyl)imidazolidin-2-yl]pentyl]-4,4-dimethyl-1-(3-methyl-4-nitrophenyl)imidazolidine (PubChem CID 123798085) has the molecular formula C29H42N6O4 and a molecular weight of 538.69 g/mol. Its IUPAC name is 2-[5-[(2R)-4,4-dimethyl-1-(3-methyl-4-nitrophenyl)imidazolidin-2-yl]pentyl]-4,4-dimethyl-1-(3-methyl-4-nitrophenyl)imidazolidine.

Molecular Properties

Compound Name2-[5-[(2R)-4,4-dimethyl-1-(3-methyl-4-nitrophenyl)imidazolidin-2-yl]pentyl]-4,4-dimethyl-1-(3-methyl-4-nitrophenyl)imidazolidine
PubChem CID123798085
Molecular FormulaC29H42N6O4
Molecular Weight538.69 g/mol
Exact Mass538.33
IUPAC Name2-[5-[(2R)-4,4-dimethyl-1-(3-methyl-4-nitrophenyl)imidazolidin-2-yl]pentyl]-4,4-dimethyl-1-(3-methyl-4-nitrophenyl)imidazolidine
SMILESCc1cc(N2CC(C)(C)NC2CCCCC[C@@H]2NC(C)(C)CN2c2ccc([N+](=O)[O-])c(C)c2)ccc1[N+](=O)[O-]
InChIInChI=1S/C29H42N6O4/c1-20-16-22(12-14-24(20)34(36)37)32-18-28(3,4)30-26(32)10-8-7-9-11-27-31-29(5,6)19-33(27)23-13-15-25(35(38)39)21(2)17-23/h12-17,26-27,30-31H,7-11,18-19H2,1-6H3/t26-,27?/m1/s1
InChIKeyNJJPKHPKBBRZCC-AVJYQCBHSA-N
XLogP5.80
TPSA116.82 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500538.69
LogP ≤ 55.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[5-[(2R)-4,4-dimethyl-1-(3-methyl-4-nitrophenyl)imidazolidin-2-yl]pentyl]-4,4-dimethyl-1-(3-methyl-4-nitrophenyl)imidazolidine?
The IUPAC name of 2-[5-[(2R)-4,4-dimethyl-1-(3-methyl-4-nitrophenyl)imidazolidin-2-yl]pentyl]-4,4-dimethyl-1-(3-methyl-4-nitrophenyl)imidazolidine (CID 123798085) is 2-[5-[(2R)-4,4-dimethyl-1-(3-methyl-4-nitrophenyl)imidazolidin-2-yl]pentyl]-4,4-dimethyl-1-(3-methyl-4-nitrophenyl)imidazolidine.
What is the SMILES notation for 2-[5-[(2R)-4,4-dimethyl-1-(3-methyl-4-nitrophenyl)imidazolidin-2-yl]pentyl]-4,4-dimethyl-1-(3-methyl-4-nitrophenyl)imidazolidine?
The canonical SMILES for 2-[5-[(2R)-4,4-dimethyl-1-(3-methyl-4-nitrophenyl)imidazolidin-2-yl]pentyl]-4,4-dimethyl-1-(3-methyl-4-nitrophenyl)imidazolidine is Cc1cc(N2CC(C)(C)NC2CCCCC[C@@H]2NC(C)(C)CN2c2ccc([N+](=O)[O-])c(C)c2)ccc1[N+](=O)[O-].
What is the InChIKey of 2-[5-[(2R)-4,4-dimethyl-1-(3-methyl-4-nitrophenyl)imidazolidin-2-yl]pentyl]-4,4-dimethyl-1-(3-methyl-4-nitrophenyl)imidazolidine?
The InChIKey is NJJPKHPKBBRZCC-AVJYQCBHSA-N. The full InChI is InChI=1S/C29H42N6O4/c1-20-16-22(12-14-24(20)34(36)37)32-18-28(3,4)30-26(32)10-8-7-9-11-27-31-29(5,6)19-33(27)23-13-15-25(35(38)39)21(2)17-23/h12-17,26-27,30-31H,7-11,18-19H2,1-6H3/t26-,27?/m1/s1.
What are the key properties of 2-[5-[(2R)-4,4-dimethyl-1-(3-methyl-4-nitrophenyl)imidazolidin-2-yl]pentyl]-4,4-dimethyl-1-(3-methyl-4-nitrophenyl)imidazolidine?
2-[5-[(2R)-4,4-dimethyl-1-(3-methyl-4-nitrophenyl)imidazolidin-2-yl]pentyl]-4,4-dimethyl-1-(3-methyl-4-nitrophenyl)imidazolidine has a molecular weight of 538.69 g/mol, XLogP of 5.80, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[(2R)-4,4-dimethyl-1-(3-methyl-4-nitrophenyl)imidazolidin-2-yl]pentyl]-4,4-dimethyl-1-(3-methyl-4-nitrophenyl)imidazolidine is sourced from PubChem (CID 123798085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).