1-[[4-(3-cyanophenyl)phenyl]methyl]-1-[1-(3,5-dichloroanilino)-3-oxopropan-2-yl]-3-(2-pyrrolidin-1-ylethyl)urea

C30H31Cl2N5O2 — CID 142237733

IUPAC1-[[4-(3-cyanophenyl)phenyl]methyl]-1-[1-(3,5-dichloroanilino)-3-oxopropan-2-yl]-3-(2-pyrrolidin-1-ylethyl)urea
SMILESN#Cc1cccc(-c2ccc(CN(C(=O)NCCN3CCCC3)C(C=O)CNc3cc(Cl)cc(Cl)c3)cc2)c1
InChIInChI=1S/C30H31Cl2N5O2/c31-26-15-27(32)17-28(16-26)35-19-29(21-38)37(30(39)34-10-13-36-11-1-2-12-36)20-22-6-8-24(9-7-22)25-5-3-4-23(14-25)18-33/h3-9,14-17,21,29,35H,1-2,10-13,19-20H2,(H,34,39)
InChIKeyLFLVVTVVVYJDPP-UHFFFAOYSA-N
MW564.52 g/mol
LogP5.82
Rot. Bonds11

About 1-[[4-(3-cyanophenyl)phenyl]methyl]-1-[1-(3,5-dichloroanilino)-3-oxopropan-2-yl]-3-(2-pyrrolidin-1-ylethyl)urea

1-[[4-(3-cyanophenyl)phenyl]methyl]-1-[1-(3,5-dichloroanilino)-3-oxopropan-2-yl]-3-(2-pyrrolidin-1-ylethyl)urea (PubChem CID 142237733) has the molecular formula C30H31Cl2N5O2 and a molecular weight of 564.52 g/mol. Its IUPAC name is 1-[[4-(3-cyanophenyl)phenyl]methyl]-1-[1-(3,5-dichloroanilino)-3-oxopropan-2-yl]-3-(2-pyrrolidin-1-ylethyl)urea.

Molecular Properties

Compound Name1-[[4-(3-cyanophenyl)phenyl]methyl]-1-[1-(3,5-dichloroanilino)-3-oxopropan-2-yl]-3-(2-pyrrolidin-1-ylethyl)urea
PubChem CID142237733
Molecular FormulaC30H31Cl2N5O2
Molecular Weight564.52 g/mol
Exact Mass563.19
IUPAC Name1-[[4-(3-cyanophenyl)phenyl]methyl]-1-[1-(3,5-dichloroanilino)-3-oxopropan-2-yl]-3-(2-pyrrolidin-1-ylethyl)urea
SMILESN#Cc1cccc(-c2ccc(CN(C(=O)NCCN3CCCC3)C(C=O)CNc3cc(Cl)cc(Cl)c3)cc2)c1
InChIInChI=1S/C30H31Cl2N5O2/c31-26-15-27(32)17-28(16-26)35-19-29(21-38)37(30(39)34-10-13-36-11-1-2-12-36)20-22-6-8-24(9-7-22)25-5-3-4-23(14-25)18-33/h3-9,14-17,21,29,35H,1-2,10-13,19-20H2,(H,34,39)
InChIKeyLFLVVTVVVYJDPP-UHFFFAOYSA-N
XLogP5.82
TPSA88.47 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500564.52
LogP ≤ 55.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[2-[4-(3-cyanophenyl)phenyl]ethyl]-N-[2-(3,5-dichloroanilino)-2-oxoethyl]-2-pyrrolidin-1-ylacetamide
CID 10143421
2-[(3R)-3-acetamidopyrrolidin-1-yl]-N-[2-[4-(3-cyanophenyl)phenyl]ethyl]-N-[2-(3,5-dichloroanilino)-2-oxoethyl]acetamide;N-[2-[4-(3-cyanophenyl)phenyl]ethyl]-N-[2-(3,5-dichloroanilino)-2-oxoethyl]-3-[(3R)-3-hydroxypyrrolidin-1-yl]propanamide;2-[[4-(3-cyanophenyl)phenyl]methyl-(2-pyrrolidin-1-ylethylcarbamoyl)amino]-N-(3,5-dichlorophenyl)acetamide
CID 160806659
N-[1-[2-[4-(3-cyanophenyl)-N-[(3,5-dichlorophenyl)carbamoyl]anilino]ethyl]piperidin-4-yl]acetamide
CID 59037368
1-[4-(3-cyanophenyl)phenyl]-3-(3,5-dichlorophenyl)-1-[2-[(3R)-3-(2-oxopyrrolidin-1-yl)pyrrolidin-1-yl]ethyl]urea
CID 59037257
2-[4-[4-(3-cyanophenyl)phenyl]-1-[(3,5-dichlorophenyl)methyl]piperidin-4-yl]oxy-N-(3,5-dichlorophenyl)acetamide
CID 10240226
3-(2-piperidin-1-ylethylamino)benzonitrile
CID 102815794
1-[1-(1,4-benzodioxin-6-ylmethyl)piperidin-4-yl]-1-[4-(3-cyanophenyl)phenyl]-3-(3,5-dichlorophenyl)urea
CID 154071699
methyl 4-[[4-[4-(3-cyanophenyl)phenyl]-4-[2-(3,5-dichloroanilino)-2-oxoethoxy]piperidin-1-yl]methyl]benzoate
CID 10240193
[2-[4-(3-cyanophenyl)phenyl]-2-(1-ethylpiperidin-4-yl)ethyl] N-(3,5-dichlorophenyl)carbamate
CID 20792824
3-[4-[2-[[(R)-(3,5-dichloroanilino)-hydroxymethyl]amino]-1-(1-methylpiperidin-4-yl)ethyl]phenyl]benzonitrile
CID 59834762
N-[(1R)-1-[4-(3-cyanophenyl)phenyl]ethyl]-N-[2-(3,5-dichloroanilino)-2-oxoethyl]-3-(3-hydroxypyrrolidin-1-yl)propanamide
CID 10209906
3-[4-[2-[[(3,5-dichloroanilino)-hydroxymethyl]amino]-1-[1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)piperidin-4-yl]ethyl]phenyl]benzonitrile
CID 59834754

Frequently Asked Questions

What is the IUPAC name of 1-[[4-(3-cyanophenyl)phenyl]methyl]-1-[1-(3,5-dichloroanilino)-3-oxopropan-2-yl]-3-(2-pyrrolidin-1-ylethyl)urea?
The IUPAC name of 1-[[4-(3-cyanophenyl)phenyl]methyl]-1-[1-(3,5-dichloroanilino)-3-oxopropan-2-yl]-3-(2-pyrrolidin-1-ylethyl)urea (CID 142237733) is 1-[[4-(3-cyanophenyl)phenyl]methyl]-1-[1-(3,5-dichloroanilino)-3-oxopropan-2-yl]-3-(2-pyrrolidin-1-ylethyl)urea.
What is the SMILES notation for 1-[[4-(3-cyanophenyl)phenyl]methyl]-1-[1-(3,5-dichloroanilino)-3-oxopropan-2-yl]-3-(2-pyrrolidin-1-ylethyl)urea?
The canonical SMILES for 1-[[4-(3-cyanophenyl)phenyl]methyl]-1-[1-(3,5-dichloroanilino)-3-oxopropan-2-yl]-3-(2-pyrrolidin-1-ylethyl)urea is N#Cc1cccc(-c2ccc(CN(C(=O)NCCN3CCCC3)C(C=O)CNc3cc(Cl)cc(Cl)c3)cc2)c1.
What is the InChIKey of 1-[[4-(3-cyanophenyl)phenyl]methyl]-1-[1-(3,5-dichloroanilino)-3-oxopropan-2-yl]-3-(2-pyrrolidin-1-ylethyl)urea?
The InChIKey is LFLVVTVVVYJDPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H31Cl2N5O2/c31-26-15-27(32)17-28(16-26)35-19-29(21-38)37(30(39)34-10-13-36-11-1-2-12-36)20-22-6-8-24(9-7-22)25-5-3-4-23(14-25)18-33/h3-9,14-17,21,29,35H,1-2,10-13,19-20H2,(H,34,39).
What are the key properties of 1-[[4-(3-cyanophenyl)phenyl]methyl]-1-[1-(3,5-dichloroanilino)-3-oxopropan-2-yl]-3-(2-pyrrolidin-1-ylethyl)urea?
1-[[4-(3-cyanophenyl)phenyl]methyl]-1-[1-(3,5-dichloroanilino)-3-oxopropan-2-yl]-3-(2-pyrrolidin-1-ylethyl)urea has a molecular weight of 564.52 g/mol, XLogP of 5.82, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4-(3-cyanophenyl)phenyl]methyl]-1-[1-(3,5-dichloroanilino)-3-oxopropan-2-yl]-3-(2-pyrrolidin-1-ylethyl)urea is sourced from PubChem (CID 142237733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).