N-[(2R)-1-(3-butoxy-3-phenylazetidin-1-yl)-3-(2,4-dichlorophenyl)-1-oxopropan-2-yl]-3-imidazolidin-4-ylpropanamide

C28H36Cl2N4O3 — CID 138403850

IUPACN-[(2R)-1-(3-butoxy-3-phenylazetidin-1-yl)-3-(2,4-dichlorophenyl)-1-oxopropan-2-yl]-3-imidazolidin-4-ylpropanamide
SMILESCCCCOC1(c2ccccc2)CN(C(=O)[C@@H](Cc2ccc(Cl)cc2Cl)NC(=O)CCC2CNCN2)C1
InChIInChI=1S/C28H36Cl2N4O3/c1-2-3-13-37-28(21-7-5-4-6-8-21)17-34(18-28)27(36)25(14-20-9-10-22(29)15-24(20)30)33-26(35)12-11-23-16-31-19-32-23/h4-10,15,23,25,31-32H,2-3,11-14,16-19H2,1H3,(H,33,35)/t23?,25-/m1/s1
InChIKeyYQPFTCYXBVPBLD-XSWBTSGESA-N
MW547.53 g/mol
LogP3.87
Rot. Bonds12

About N-[(2R)-1-(3-butoxy-3-phenylazetidin-1-yl)-3-(2,4-dichlorophenyl)-1-oxopropan-2-yl]-3-imidazolidin-4-ylpropanamide

N-[(2R)-1-(3-butoxy-3-phenylazetidin-1-yl)-3-(2,4-dichlorophenyl)-1-oxopropan-2-yl]-3-imidazolidin-4-ylpropanamide (PubChem CID 138403850) has the molecular formula C28H36Cl2N4O3 and a molecular weight of 547.53 g/mol. Its IUPAC name is N-[(2R)-1-(3-butoxy-3-phenylazetidin-1-yl)-3-(2,4-dichlorophenyl)-1-oxopropan-2-yl]-3-imidazolidin-4-ylpropanamide.

Molecular Properties

Compound NameN-[(2R)-1-(3-butoxy-3-phenylazetidin-1-yl)-3-(2,4-dichlorophenyl)-1-oxopropan-2-yl]-3-imidazolidin-4-ylpropanamide
PubChem CID138403850
Molecular FormulaC28H36Cl2N4O3
Molecular Weight547.53 g/mol
Exact Mass546.22
IUPAC NameN-[(2R)-1-(3-butoxy-3-phenylazetidin-1-yl)-3-(2,4-dichlorophenyl)-1-oxopropan-2-yl]-3-imidazolidin-4-ylpropanamide
SMILESCCCCOC1(c2ccccc2)CN(C(=O)[C@@H](Cc2ccc(Cl)cc2Cl)NC(=O)CCC2CNCN2)C1
InChIInChI=1S/C28H36Cl2N4O3/c1-2-3-13-37-28(21-7-5-4-6-8-21)17-34(18-28)27(36)25(14-20-9-10-22(29)15-24(20)30)33-26(35)12-11-23-16-31-19-32-23/h4-10,15,23,25,31-32H,2-3,11-14,16-19H2,1H3,(H,33,35)/t23?,25-/m1/s1
InChIKeyYQPFTCYXBVPBLD-XSWBTSGESA-N
XLogP3.87
TPSA82.70 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500547.53
LogP ≤ 53.87
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[(R)-2-[3-butoxy-3-(4-fluorophenyl)azetidin-1-yl]-1-(3-fluorobenzyl)-2-oxoethyl]-3-(1H-imidazol-4-yl)propionamide
CID 138403857
N-[(R)-2-[3-butoxy-3-(4-fluorophenyl)azetidin-1-yl]-1-(4-fluorobenzyl)-2-oxoethyl]-3-(1H-imidazol-4-yl)propionamide
CID 138403858
N-[(R)-2-(3-butoxy-3-phenylazetidin-1-yl)-1-(4-fluorobenzyl)-2-oxoethyl]-3-(1H-imidazol-4-yl)propionamide
CID 138403859
N-[2-(3-butoxy-3-o-tolylazetidin-1-yl)-1-(2,4-dichlorobenzyl)-2-oxoethyl]-3-(1H-imidazol-4-yl)hexylamide
CID 138403870
N-[(R)-2-(3-butoxy-3-phenylazetidin-1-yl)-1-cyclohexylmethyl-2-oxoethyl]-3-(1H-imidazol-4-yl)propionamide
CID 138403849
N-(6-aminohexyl)-2-[3-[2-[(4-chlorophenyl)methoxy]-2-(2,4-dichlorophenyl)ethyl]-2H-imidazol-1-yl]acetamide
CID 22999479
(2S)-2-amino-N-[(2R)-1-(2,4-dichlorophenyl)-3-oxobutan-2-yl]-3-phenylmethoxypropanamide
CID 59693712
Ethyl 2-[[3-[(2-chlorophenyl)-(4-chlorophenyl)methoxy]azetidine-1-carbonyl]amino]-3-phenylpropanoate
CID 68905094
3-[(2-chlorophenyl)-(4-chlorophenyl)methoxy]-N-[3-(2-oxopyrrolidin-1-yl)propyl]azetidine-1-carboxamide
CID 68907005
Tert-butyl 2-[[2-(2,4-dichlorophenyl)-2-methoxyethyl]carbamoyl]pyrrolidine-1-carboxylate
CID 142633764
(2,4-dichlorophenyl)methyl 2-[(4S)-4-methyl-2,5-dioxo-4-phenylimidazolidin-1-yl]acetate
CID 7708899
(2,4-dichlorophenyl)methyl 2-[(4R)-4-methyl-2,5-dioxo-4-phenylimidazolidin-1-yl]acetate
CID 7708901

Frequently Asked Questions

What is the IUPAC name of N-[(2R)-1-(3-butoxy-3-phenylazetidin-1-yl)-3-(2,4-dichlorophenyl)-1-oxopropan-2-yl]-3-imidazolidin-4-ylpropanamide?
The IUPAC name of N-[(2R)-1-(3-butoxy-3-phenylazetidin-1-yl)-3-(2,4-dichlorophenyl)-1-oxopropan-2-yl]-3-imidazolidin-4-ylpropanamide (CID 138403850) is N-[(2R)-1-(3-butoxy-3-phenylazetidin-1-yl)-3-(2,4-dichlorophenyl)-1-oxopropan-2-yl]-3-imidazolidin-4-ylpropanamide.
What is the SMILES notation for N-[(2R)-1-(3-butoxy-3-phenylazetidin-1-yl)-3-(2,4-dichlorophenyl)-1-oxopropan-2-yl]-3-imidazolidin-4-ylpropanamide?
The canonical SMILES for N-[(2R)-1-(3-butoxy-3-phenylazetidin-1-yl)-3-(2,4-dichlorophenyl)-1-oxopropan-2-yl]-3-imidazolidin-4-ylpropanamide is CCCCOC1(c2ccccc2)CN(C(=O)[C@@H](Cc2ccc(Cl)cc2Cl)NC(=O)CCC2CNCN2)C1.
What is the InChIKey of N-[(2R)-1-(3-butoxy-3-phenylazetidin-1-yl)-3-(2,4-dichlorophenyl)-1-oxopropan-2-yl]-3-imidazolidin-4-ylpropanamide?
The InChIKey is YQPFTCYXBVPBLD-XSWBTSGESA-N. The full InChI is InChI=1S/C28H36Cl2N4O3/c1-2-3-13-37-28(21-7-5-4-6-8-21)17-34(18-28)27(36)25(14-20-9-10-22(29)15-24(20)30)33-26(35)12-11-23-16-31-19-32-23/h4-10,15,23,25,31-32H,2-3,11-14,16-19H2,1H3,(H,33,35)/t23?,25-/m1/s1.
What are the key properties of N-[(2R)-1-(3-butoxy-3-phenylazetidin-1-yl)-3-(2,4-dichlorophenyl)-1-oxopropan-2-yl]-3-imidazolidin-4-ylpropanamide?
N-[(2R)-1-(3-butoxy-3-phenylazetidin-1-yl)-3-(2,4-dichlorophenyl)-1-oxopropan-2-yl]-3-imidazolidin-4-ylpropanamide has a molecular weight of 547.53 g/mol, XLogP of 3.87, 12 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2R)-1-(3-butoxy-3-phenylazetidin-1-yl)-3-(2,4-dichlorophenyl)-1-oxopropan-2-yl]-3-imidazolidin-4-ylpropanamide is sourced from PubChem (CID 138403850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).