4-(2-cyanoacetyl)-N-(3-methyl-4-propan-2-yloxyphenyl)piperazine-1-carboxamide

C18H24N4O3 — CID 166250951

IUPAC4-(2-cyanoacetyl)-N-(3-methyl-4-propan-2-yloxyphenyl)piperazine-1-carboxamide
SMILESCc1cc(NC(=O)N2CCN(C(=O)CC#N)CC2)ccc1OC(C)C
InChIInChI=1S/C18H24N4O3/c1-13(2)25-16-5-4-15(12-14(16)3)20-18(24)22-10-8-21(9-11-22)17(23)6-7-19/h4-5,12-13H,6,8-11H2,1-3H3,(H,20,24)
InChIKeyQURCNEAUGKXPLC-UHFFFAOYSA-N
MW344.42 g/mol
LogP2.37
Rot. Bonds4

About 4-(2-cyanoacetyl)-N-(3-methyl-4-propan-2-yloxyphenyl)piperazine-1-carboxamide

4-(2-cyanoacetyl)-N-(3-methyl-4-propan-2-yloxyphenyl)piperazine-1-carboxamide (PubChem CID 166250951) has the molecular formula C18H24N4O3 and a molecular weight of 344.42 g/mol. Its IUPAC name is 4-(2-cyanoacetyl)-N-(3-methyl-4-propan-2-yloxyphenyl)piperazine-1-carboxamide.

Molecular Properties

Compound Name4-(2-cyanoacetyl)-N-(3-methyl-4-propan-2-yloxyphenyl)piperazine-1-carboxamide
PubChem CID166250951
Molecular FormulaC18H24N4O3
Molecular Weight344.42 g/mol
Exact Mass344.18
IUPAC Name4-(2-cyanoacetyl)-N-(3-methyl-4-propan-2-yloxyphenyl)piperazine-1-carboxamide
SMILESCc1cc(NC(=O)N2CCN(C(=O)CC#N)CC2)ccc1OC(C)C
InChIInChI=1S/C18H24N4O3/c1-13(2)25-16-5-4-15(12-14(16)3)20-18(24)22-10-8-21(9-11-22)17(23)6-7-19/h4-5,12-13H,6,8-11H2,1-3H3,(H,20,24)
InChIKeyQURCNEAUGKXPLC-UHFFFAOYSA-N
XLogP2.37
TPSA85.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.42
LogP ≤ 52.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-(2-cyanoacetyl)-N-(4-ethylphenyl)piperazine-1-carboxamide
CID 166250869
2-(cyclopropylmethylamino)-N-(3-methyl-4-propan-2-yloxyphenyl)acetamide
CID 119802601
2-amino-N-(3-methyl-4-propan-2-yloxyphenyl)acetamide
CID 82494452
N-(4-methoxy-3-methylphenyl)morpholine-4-carboxamide
CID 47322511
N-(4-ethoxy-3-methylphenyl)morpholine-4-carboxamide
CID 47410728
methyl 2-[4-[(3-chloro-4-propan-2-yloxyphenyl)carbamoyl]piperazin-1-yl]acetate
CID 99795763
1-(3-methyl-4-propan-2-yloxyphenyl)-3-propan-2-ylurea
CID 110774552
4-(2,2-difluoroethyl)-N-(4-ethoxy-3-methylphenyl)piperazine-1-carboxamide
CID 49118117
4-butan-2-yl-N-(3,4-dimethylphenyl)piperazine-1-carboxamide
CID 113104199
1-[(3-methoxy-4-propan-2-yloxyphenyl)carbamoyl]piperidine-4-carboxylic acid
CID 122090112
N-(3-cyano-4-methoxyphenyl)-4-sulfamoylpiperazine-1-carboxamide
CID 72926629
N-(3-methyl-4-propan-2-yloxyphenyl)piperidine-4-carboxamide
CID 98034216

Frequently Asked Questions

What is the IUPAC name of 4-(2-cyanoacetyl)-N-(3-methyl-4-propan-2-yloxyphenyl)piperazine-1-carboxamide?
The IUPAC name of 4-(2-cyanoacetyl)-N-(3-methyl-4-propan-2-yloxyphenyl)piperazine-1-carboxamide (CID 166250951) is 4-(2-cyanoacetyl)-N-(3-methyl-4-propan-2-yloxyphenyl)piperazine-1-carboxamide.
What is the SMILES notation for 4-(2-cyanoacetyl)-N-(3-methyl-4-propan-2-yloxyphenyl)piperazine-1-carboxamide?
The canonical SMILES for 4-(2-cyanoacetyl)-N-(3-methyl-4-propan-2-yloxyphenyl)piperazine-1-carboxamide is Cc1cc(NC(=O)N2CCN(C(=O)CC#N)CC2)ccc1OC(C)C.
What is the InChIKey of 4-(2-cyanoacetyl)-N-(3-methyl-4-propan-2-yloxyphenyl)piperazine-1-carboxamide?
The InChIKey is QURCNEAUGKXPLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24N4O3/c1-13(2)25-16-5-4-15(12-14(16)3)20-18(24)22-10-8-21(9-11-22)17(23)6-7-19/h4-5,12-13H,6,8-11H2,1-3H3,(H,20,24).
What are the key properties of 4-(2-cyanoacetyl)-N-(3-methyl-4-propan-2-yloxyphenyl)piperazine-1-carboxamide?
4-(2-cyanoacetyl)-N-(3-methyl-4-propan-2-yloxyphenyl)piperazine-1-carboxamide has a molecular weight of 344.42 g/mol, XLogP of 2.37, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-cyanoacetyl)-N-(3-methyl-4-propan-2-yloxyphenyl)piperazine-1-carboxamide is sourced from PubChem (CID 166250951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).