3-[[4-(4-acetylpiperazin-1-yl)phenyl]carbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid

C19H25N3O4 — CID 53368825

IUPAC3-[[4-(4-acetylpiperazin-1-yl)phenyl]carbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid
SMILESCC(=O)N1CCN(c2ccc(NC(=O)C3C(C(=O)O)C3(C)C)cc2)CC1
InChIInChI=1S/C19H25N3O4/c1-12(23)21-8-10-22(11-9-21)14-6-4-13(5-7-14)20-17(24)15-16(18(25)26)19(15,2)3/h4-7,15-16H,8-11H2,1-3H3,(H,20,24)(H,25,26)
InChIKeyYADUHQOADMKECW-UHFFFAOYSA-N
MW359.43 g/mol
LogP1.65
Rot. Bonds4

About 3-[[4-(4-acetylpiperazin-1-yl)phenyl]carbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid

3-[[4-(4-acetylpiperazin-1-yl)phenyl]carbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid (PubChem CID 53368825) has the molecular formula C19H25N3O4 and a molecular weight of 359.43 g/mol. Its IUPAC name is 3-[[4-(4-acetylpiperazin-1-yl)phenyl]carbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid.

Molecular Properties

Compound Name3-[[4-(4-acetylpiperazin-1-yl)phenyl]carbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid
PubChem CID53368825
Molecular FormulaC19H25N3O4
Molecular Weight359.43 g/mol
Exact Mass359.18
IUPAC Name3-[[4-(4-acetylpiperazin-1-yl)phenyl]carbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid
SMILESCC(=O)N1CCN(c2ccc(NC(=O)C3C(C(=O)O)C3(C)C)cc2)CC1
InChIInChI=1S/C19H25N3O4/c1-12(23)21-8-10-22(11-9-21)14-6-4-13(5-7-14)20-17(24)15-16(18(25)26)19(15,2)3/h4-7,15-16H,8-11H2,1-3H3,(H,20,24)(H,25,26)
InChIKeyYADUHQOADMKECW-UHFFFAOYSA-N
XLogP1.65
TPSA89.95 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.43
LogP ≤ 51.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Related Compounds

N-[4-(4-acetylpiperazin-1-yl)phenyl]acetamide
CID 2889550
2,2-dimethyl-3-[(4-methylphenyl)carbamoyl]cyclopropane-1-carboxylic acid
CID 64836698
trans-(1S,3S)-2,2-dimethyl-3-[[4-(2-methylpropanoylamino)phenyl]carbamoyl]cyclopropane-1-carboxylic acid
CID 95391273
3-[[4-(cyclobutanecarbonylamino)phenyl]carbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid
CID 56763363
N-[4-(4-acetylpiperazin-1-yl)phenyl]propanamide
CID 711710
cis-(1R,3S)-2,2-dimethyl-3-[[4-(3-oxo-3-pyrrolidin-1-ylpropyl)phenyl]carbamoyl]cyclopropane-1-carboxylic acid
CID 122099603
[4-(4-acetyl-1,4-diazepan-1-yl)phenyl]thiourea
CID 169357151
2-(4-acetylpiperazine-1-carbonyl)-N-(4-pyrrolidin-1-ylphenyl)cyclopropane-1-carboxamide
CID 109134764
cis-(1R,3S)-2,2-dimethyl-3-[(5-pyrrolidin-1-yl-2-pyridinyl)carbamoyl]cyclopropane-1-carboxylic acid
CID 122065870
2,2-dimethyl-3-[(4-propan-2-yloxyphenyl)carbamoyl]cyclopropane-1-carboxylic acid
CID 64835183
N-[4-(4-acetylpiperazin-1-yl)phenyl]-4-methylbenzamide
CID 1132517
1-acetyl-N-(4-pyrrolidin-1-ylphenyl)piperidine-3-carboxamide
CID 110686168

Frequently Asked Questions

What is the IUPAC name of 3-[[4-(4-acetylpiperazin-1-yl)phenyl]carbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid?
The IUPAC name of 3-[[4-(4-acetylpiperazin-1-yl)phenyl]carbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid (CID 53368825) is 3-[[4-(4-acetylpiperazin-1-yl)phenyl]carbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid.
What is the SMILES notation for 3-[[4-(4-acetylpiperazin-1-yl)phenyl]carbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid?
The canonical SMILES for 3-[[4-(4-acetylpiperazin-1-yl)phenyl]carbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid is CC(=O)N1CCN(c2ccc(NC(=O)C3C(C(=O)O)C3(C)C)cc2)CC1.
What is the InChIKey of 3-[[4-(4-acetylpiperazin-1-yl)phenyl]carbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid?
The InChIKey is YADUHQOADMKECW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25N3O4/c1-12(23)21-8-10-22(11-9-21)14-6-4-13(5-7-14)20-17(24)15-16(18(25)26)19(15,2)3/h4-7,15-16H,8-11H2,1-3H3,(H,20,24)(H,25,26).
What are the key properties of 3-[[4-(4-acetylpiperazin-1-yl)phenyl]carbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid?
3-[[4-(4-acetylpiperazin-1-yl)phenyl]carbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid has a molecular weight of 359.43 g/mol, XLogP of 1.65, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-(4-acetylpiperazin-1-yl)phenyl]carbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid is sourced from PubChem (CID 53368825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).