acetylene;2-[[1-[2-[4-(4-methylphenyl)piperazin-1-yl]ethyl]cyclopropyl]methyl]-2-propylhexanoic acid;2-oxopropylurea

C32H52N4O4 — CID 156741432

IUPACacetylene;2-[[1-[2-[4-(4-methylphenyl)piperazin-1-yl]ethyl]cyclopropyl]methyl]-2-propylhexanoic acid;2-oxopropylurea
SMILESC#C.CC(=O)CNC(N)=O.CCCCC(CCC)(CC1(CCN2CCN(c3ccc(C)cc3)CC2)CC1)C(=O)O
InChIInChI=1S/C26H42N2O2.C4H8N2O2.C2H2/c1-4-6-12-26(11-5-2,24(29)30)21-25(13-14-25)15-16-27-17-19-28(20-18-27)23-9-7-22(3)8-10-23;1-3(7)2-6-4(5)8;1-2/h7-10H,4-6,11-21H2,1-3H3,(H,29,30);2H2,1H3,(H3,5,6,8);1-2H
InChIKeyRXQJGGDHSYXTBQ-UHFFFAOYSA-N
MW556.79 g/mol
LogP5.23
Rot. Bonds14

About acetylene;2-[[1-[2-[4-(4-methylphenyl)piperazin-1-yl]ethyl]cyclopropyl]methyl]-2-propylhexanoic acid;2-oxopropylurea

acetylene;2-[[1-[2-[4-(4-methylphenyl)piperazin-1-yl]ethyl]cyclopropyl]methyl]-2-propylhexanoic acid;2-oxopropylurea (PubChem CID 156741432) has the molecular formula C32H52N4O4 and a molecular weight of 556.79 g/mol. Its IUPAC name is acetylene;2-[[1-[2-[4-(4-methylphenyl)piperazin-1-yl]ethyl]cyclopropyl]methyl]-2-propylhexanoic acid;2-oxopropylurea.

Molecular Properties

Compound Nameacetylene;2-[[1-[2-[4-(4-methylphenyl)piperazin-1-yl]ethyl]cyclopropyl]methyl]-2-propylhexanoic acid;2-oxopropylurea
PubChem CID156741432
Molecular FormulaC32H52N4O4
Molecular Weight556.79 g/mol
Exact Mass556.40
IUPAC Nameacetylene;2-[[1-[2-[4-(4-methylphenyl)piperazin-1-yl]ethyl]cyclopropyl]methyl]-2-propylhexanoic acid;2-oxopropylurea
SMILESC#C.CC(=O)CNC(N)=O.CCCCC(CCC)(CC1(CCN2CCN(c3ccc(C)cc3)CC2)CC1)C(=O)O
InChIInChI=1S/C26H42N2O2.C4H8N2O2.C2H2/c1-4-6-12-26(11-5-2,24(29)30)21-25(13-14-25)15-16-27-17-19-28(20-18-27)23-9-7-22(3)8-10-23;1-3(7)2-6-4(5)8;1-2/h7-10H,4-6,11-21H2,1-3H3,(H,29,30);2H2,1H3,(H3,5,6,8);1-2H
InChIKeyRXQJGGDHSYXTBQ-UHFFFAOYSA-N
XLogP5.23
TPSA115.97 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500556.79
LogP ≤ 55.23
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze acetylene;2-[[1-[2-[4-(4-methylphenyl)piperazin-1-yl]ethyl]cyclopropyl]methyl]-2-propylhexanoic acid;2-oxopropylurea with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(4R)-2-butyl-6-[4-(4-fluorophenyl)piperazin-1-yl]-4-methyl-2-propylhexanoic acid;ethyl formate;1-(methylamino)propan-2-one
CID 156741385
2-[4-(4-methylphenyl)piperazin-1-yl]acetamide
CID 69030139
4-(4-hexylpiperazin-1-yl)benzoic acid
CID 167523734
N-butyl-4-(4-methylphenyl)piperazine-1-carboxamide
CID 113103875
1-[3-[1-(benzenesulfonyl)cyclobutyl]propyl]-4-(4-methylphenyl)piperazine
CID 21048764
2-hydroxy-N-[3-[4-(4-methylphenyl)piperazin-1-yl]propyl]-2,2-diphenylacetamide
CID 15458689
4-(4-methylphenyl)-N-propylpiperazine-1-carboxamide
CID 110874514
1-[4-[2-[4-(4-methylphenyl)piperazin-1-yl]ethyl]piperidin-1-yl]propan-2-one;dihydrochloride
CID 161300230
N-[(4-methylphenyl)methyl]-3-(4-phenylpiperazin-1-yl)propanamide
CID 109019767
N-[2-[4-(4-methylpiperazin-1-yl)anilino]-2-oxoethyl]pentanamide
CID 110601093
N-carbamoyl-3-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]propanamide
CID 75431410
1-(4-methylphenyl)-2-[4-(4-phenylpiperazin-1-yl)butyl]guanidine
CID 111061935

Frequently Asked Questions

What is the IUPAC name of acetylene;2-[[1-[2-[4-(4-methylphenyl)piperazin-1-yl]ethyl]cyclopropyl]methyl]-2-propylhexanoic acid;2-oxopropylurea?
The IUPAC name of acetylene;2-[[1-[2-[4-(4-methylphenyl)piperazin-1-yl]ethyl]cyclopropyl]methyl]-2-propylhexanoic acid;2-oxopropylurea (CID 156741432) is acetylene;2-[[1-[2-[4-(4-methylphenyl)piperazin-1-yl]ethyl]cyclopropyl]methyl]-2-propylhexanoic acid;2-oxopropylurea.
What is the SMILES notation for acetylene;2-[[1-[2-[4-(4-methylphenyl)piperazin-1-yl]ethyl]cyclopropyl]methyl]-2-propylhexanoic acid;2-oxopropylurea?
The canonical SMILES for acetylene;2-[[1-[2-[4-(4-methylphenyl)piperazin-1-yl]ethyl]cyclopropyl]methyl]-2-propylhexanoic acid;2-oxopropylurea is C#C.CC(=O)CNC(N)=O.CCCCC(CCC)(CC1(CCN2CCN(c3ccc(C)cc3)CC2)CC1)C(=O)O.
What is the InChIKey of acetylene;2-[[1-[2-[4-(4-methylphenyl)piperazin-1-yl]ethyl]cyclopropyl]methyl]-2-propylhexanoic acid;2-oxopropylurea?
The InChIKey is RXQJGGDHSYXTBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H42N2O2.C4H8N2O2.C2H2/c1-4-6-12-26(11-5-2,24(29)30)21-25(13-14-25)15-16-27-17-19-28(20-18-27)23-9-7-22(3)8-10-23;1-3(7)2-6-4(5)8;1-2/h7-10H,4-6,11-21H2,1-3H3,(H,29,30);2H2,1H3,(H3,5,6,8);1-2H.
What are the key properties of acetylene;2-[[1-[2-[4-(4-methylphenyl)piperazin-1-yl]ethyl]cyclopropyl]methyl]-2-propylhexanoic acid;2-oxopropylurea?
acetylene;2-[[1-[2-[4-(4-methylphenyl)piperazin-1-yl]ethyl]cyclopropyl]methyl]-2-propylhexanoic acid;2-oxopropylurea has a molecular weight of 556.79 g/mol, XLogP of 5.23, 14 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for acetylene;2-[[1-[2-[4-(4-methylphenyl)piperazin-1-yl]ethyl]cyclopropyl]methyl]-2-propylhexanoic acid;2-oxopropylurea is sourced from PubChem (CID 156741432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).