N-[[4-[4-(4-methylphenoxy)butanoylamino]phenyl]methyl]pyrrolidine-3-carboxamide

C23H29N3O3 — CID 119722645

IUPACN-[[4-[4-(4-methylphenoxy)butanoylamino]phenyl]methyl]pyrrolidine-3-carboxamide
SMILESCc1ccc(OCCCC(=O)Nc2ccc(CNC(=O)C3CCNC3)cc2)cc1
InChIInChI=1S/C23H29N3O3/c1-17-4-10-21(11-5-17)29-14-2-3-22(27)26-20-8-6-18(7-9-20)15-25-23(28)19-12-13-24-16-19/h4-11,19,24H,2-3,12-16H2,1H3,(H,25,28)(H,26,27)
InChIKeyAHQSSTULQUDSAR-UHFFFAOYSA-N
MW395.50 g/mol
LogP3.02
Rot. Bonds9

About N-[[4-[4-(4-methylphenoxy)butanoylamino]phenyl]methyl]pyrrolidine-3-carboxamide

N-[[4-[4-(4-methylphenoxy)butanoylamino]phenyl]methyl]pyrrolidine-3-carboxamide (PubChem CID 119722645) has the molecular formula C23H29N3O3 and a molecular weight of 395.50 g/mol. Its IUPAC name is N-[[4-[4-(4-methylphenoxy)butanoylamino]phenyl]methyl]pyrrolidine-3-carboxamide.

Molecular Properties

Compound NameN-[[4-[4-(4-methylphenoxy)butanoylamino]phenyl]methyl]pyrrolidine-3-carboxamide
PubChem CID119722645
Molecular FormulaC23H29N3O3
Molecular Weight395.50 g/mol
Exact Mass395.22
IUPAC NameN-[[4-[4-(4-methylphenoxy)butanoylamino]phenyl]methyl]pyrrolidine-3-carboxamide
SMILESCc1ccc(OCCCC(=O)Nc2ccc(CNC(=O)C3CCNC3)cc2)cc1
InChIInChI=1S/C23H29N3O3/c1-17-4-10-21(11-5-17)29-14-2-3-22(27)26-20-8-6-18(7-9-20)15-25-23(28)19-12-13-24-16-19/h4-11,19,24H,2-3,12-16H2,1H3,(H,25,28)(H,26,27)
InChIKeyAHQSSTULQUDSAR-UHFFFAOYSA-N
XLogP3.02
TPSA79.46 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.50
LogP ≤ 53.02
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[2-[4-[2-(4-methylanilino)-2-oxoethoxy]phenyl]ethyl]pyrrolidine-3-carboxamide;hydrochloride
CID 119751120
N-[(4-methylphenyl)methyl]piperidine-3-carboxamide
CID 18073073
N-[[4-(4-methoxyphenyl)phenyl]methyl]pyrrolidine-3-carboxamide;hydrochloride
CID 119806005
N-[[4-(2-methylpropanoylamino)phenyl]methyl]pyrrolidine-3-carboxamide
CID 63005207
N-[2-[4-[2-(4-methylanilino)-2-oxoethoxy]phenyl]ethyl]piperidine-4-carboxamide
CID 119304611
3-amino-N-[[4-(4-phenoxybutanoylamino)phenyl]methyl]cyclopentane-1-carboxamide;hydrochloride
CID 119718484
N-[2-(4-butoxyphenyl)ethyl]pyrrolidine-3-carboxamide;hydrochloride
CID 119714749
N-[[4-(propan-2-ylcarbamoylamino)phenyl]methyl]pyrrolidine-3-carboxamide;hydrochloride
CID 119730381
N-[(4-ethoxyphenyl)methyl]piperidine-4-carboxamide
CID 94693526
4-N-(4-methylphenyl)-1-N-[(4-methylphenyl)methyl]cyclohexane-1,4-dicarboxamide
CID 109148158
N-[4-[2-(dimethylamino)ethoxy]phenyl]pyrrolidine-3-carboxamide;dihydrochloride
CID 119844260
N-[(6-methyl-3-pyridinyl)methyl]pyrrolidine-3-carboxamide
CID 63005233

Frequently Asked Questions

What is the IUPAC name of N-[[4-[4-(4-methylphenoxy)butanoylamino]phenyl]methyl]pyrrolidine-3-carboxamide?
The IUPAC name of N-[[4-[4-(4-methylphenoxy)butanoylamino]phenyl]methyl]pyrrolidine-3-carboxamide (CID 119722645) is N-[[4-[4-(4-methylphenoxy)butanoylamino]phenyl]methyl]pyrrolidine-3-carboxamide.
What is the SMILES notation for N-[[4-[4-(4-methylphenoxy)butanoylamino]phenyl]methyl]pyrrolidine-3-carboxamide?
The canonical SMILES for N-[[4-[4-(4-methylphenoxy)butanoylamino]phenyl]methyl]pyrrolidine-3-carboxamide is Cc1ccc(OCCCC(=O)Nc2ccc(CNC(=O)C3CCNC3)cc2)cc1.
What is the InChIKey of N-[[4-[4-(4-methylphenoxy)butanoylamino]phenyl]methyl]pyrrolidine-3-carboxamide?
The InChIKey is AHQSSTULQUDSAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29N3O3/c1-17-4-10-21(11-5-17)29-14-2-3-22(27)26-20-8-6-18(7-9-20)15-25-23(28)19-12-13-24-16-19/h4-11,19,24H,2-3,12-16H2,1H3,(H,25,28)(H,26,27).
What are the key properties of N-[[4-[4-(4-methylphenoxy)butanoylamino]phenyl]methyl]pyrrolidine-3-carboxamide?
N-[[4-[4-(4-methylphenoxy)butanoylamino]phenyl]methyl]pyrrolidine-3-carboxamide has a molecular weight of 395.50 g/mol, XLogP of 3.02, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-[4-(4-methylphenoxy)butanoylamino]phenyl]methyl]pyrrolidine-3-carboxamide is sourced from PubChem (CID 119722645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).