N-(3-methylbutyl)-4-(4-pyrrolidin-1-ylphenyl)piperazine-1-carboxamide

C20H32N4O — CID 113110756

IUPACN-(3-methylbutyl)-4-(4-pyrrolidin-1-ylphenyl)piperazine-1-carboxamide
SMILESCC(C)CCNC(=O)N1CCN(c2ccc(N3CCCC3)cc2)CC1
InChIInChI=1S/C20H32N4O/c1-17(2)9-10-21-20(25)24-15-13-23(14-16-24)19-7-5-18(6-8-19)22-11-3-4-12-22/h5-8,17H,3-4,9-16H2,1-2H3,(H,21,25)
InChIKeyGTUWUDHWXPYQSB-UHFFFAOYSA-N
MW344.50 g/mol
LogP3.16
Rot. Bonds5

About N-(3-methylbutyl)-4-(4-pyrrolidin-1-ylphenyl)piperazine-1-carboxamide

N-(3-methylbutyl)-4-(4-pyrrolidin-1-ylphenyl)piperazine-1-carboxamide (PubChem CID 113110756) has the molecular formula C20H32N4O and a molecular weight of 344.50 g/mol. Its IUPAC name is N-(3-methylbutyl)-4-(4-pyrrolidin-1-ylphenyl)piperazine-1-carboxamide.

Molecular Properties

Compound NameN-(3-methylbutyl)-4-(4-pyrrolidin-1-ylphenyl)piperazine-1-carboxamide
PubChem CID113110756
Molecular FormulaC20H32N4O
Molecular Weight344.50 g/mol
Exact Mass344.26
IUPAC NameN-(3-methylbutyl)-4-(4-pyrrolidin-1-ylphenyl)piperazine-1-carboxamide
SMILESCC(C)CCNC(=O)N1CCN(c2ccc(N3CCCC3)cc2)CC1
InChIInChI=1S/C20H32N4O/c1-17(2)9-10-21-20(25)24-15-13-23(14-16-24)19-7-5-18(6-8-19)22-11-3-4-12-22/h5-8,17H,3-4,9-16H2,1-2H3,(H,21,25)
InChIKeyGTUWUDHWXPYQSB-UHFFFAOYSA-N
XLogP3.16
TPSA38.82 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.50
LogP ≤ 53.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-(3-methylbutyl)-4-(4-methylphenyl)piperazine-1-carboxamide
CID 113110708
4-phenyl-N-(3-phenylbutyl)-1,4-diazepane-1-carboxamide
CID 86876623
4-(3-methoxyphenyl)-N-(3-methylbutyl)piperazine-1-carboxamide
CID 86912572
N-(3-methylbutyl)-2-(4-pyrrolidin-1-ylanilino)acetamide
CID 60674409
N-(3-methylbutyl)-N'-(4-pyrrolidin-1-ylphenyl)propanediamide
CID 108951836
4-(4-propan-2-ylphenyl)-N-propylpiperazine-1-carboxamide
CID 113103254
4-(2,5-dimethylphenyl)-N-(3-methylbutyl)piperazine-1-carboxamide
CID 113110710
N-(2-morpholin-4-ylethyl)-4-(4-pyrrolidin-1-ylphenyl)piperazine-1-carboxamide
CID 113106083
N-(2-phenylethyl)-4-(4-piperidin-1-ylphenyl)piperazine-1-carboxamide
CID 113108912
4-(4-methylphenyl)-N-propylpiperazine-1-carboxamide
CID 110874514
4-(4-ethylphenyl)-N-(2-methylpropyl)piperazine-1-carboxamide
CID 113104075
4-(4-propan-2-yloxyphenyl)-N-propylpiperazine-1-carboxamide
CID 113103271

Frequently Asked Questions

What is the IUPAC name of N-(3-methylbutyl)-4-(4-pyrrolidin-1-ylphenyl)piperazine-1-carboxamide?
The IUPAC name of N-(3-methylbutyl)-4-(4-pyrrolidin-1-ylphenyl)piperazine-1-carboxamide (CID 113110756) is N-(3-methylbutyl)-4-(4-pyrrolidin-1-ylphenyl)piperazine-1-carboxamide.
What is the SMILES notation for N-(3-methylbutyl)-4-(4-pyrrolidin-1-ylphenyl)piperazine-1-carboxamide?
The canonical SMILES for N-(3-methylbutyl)-4-(4-pyrrolidin-1-ylphenyl)piperazine-1-carboxamide is CC(C)CCNC(=O)N1CCN(c2ccc(N3CCCC3)cc2)CC1.
What is the InChIKey of N-(3-methylbutyl)-4-(4-pyrrolidin-1-ylphenyl)piperazine-1-carboxamide?
The InChIKey is GTUWUDHWXPYQSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H32N4O/c1-17(2)9-10-21-20(25)24-15-13-23(14-16-24)19-7-5-18(6-8-19)22-11-3-4-12-22/h5-8,17H,3-4,9-16H2,1-2H3,(H,21,25).
What are the key properties of N-(3-methylbutyl)-4-(4-pyrrolidin-1-ylphenyl)piperazine-1-carboxamide?
N-(3-methylbutyl)-4-(4-pyrrolidin-1-ylphenyl)piperazine-1-carboxamide has a molecular weight of 344.50 g/mol, XLogP of 3.16, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-methylbutyl)-4-(4-pyrrolidin-1-ylphenyl)piperazine-1-carboxamide is sourced from PubChem (CID 113110756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).