N-[4-[3-[acetyl(methyl)amino]pyrrolidin-1-yl]phenyl]-4-(4-methylphenoxy)piperidine-1-carboxamide

C26H34N4O3 — CID 58867051

IUPACN-[4-[3-[acetyl(methyl)amino]pyrrolidin-1-yl]phenyl]-4-(4-methylphenoxy)piperidine-1-carboxamide
SMILESCC(=O)N(C)C1CCN(c2ccc(NC(=O)N3CCC(Oc4ccc(C)cc4)CC3)cc2)C1
InChIInChI=1S/C26H34N4O3/c1-19-4-10-24(11-5-19)33-25-13-16-29(17-14-25)26(32)27-21-6-8-22(9-7-21)30-15-12-23(18-30)28(3)20(2)31/h4-11,23,25H,12-18H2,1-3H3,(H,27,32)
InChIKeyDQDNASFFEBGLBR-UHFFFAOYSA-N
MW450.58 g/mol
LogP4.13
Rot. Bonds5

About N-[4-[3-[acetyl(methyl)amino]pyrrolidin-1-yl]phenyl]-4-(4-methylphenoxy)piperidine-1-carboxamide

N-[4-[3-[acetyl(methyl)amino]pyrrolidin-1-yl]phenyl]-4-(4-methylphenoxy)piperidine-1-carboxamide (PubChem CID 58867051) has the molecular formula C26H34N4O3 and a molecular weight of 450.58 g/mol. Its IUPAC name is N-[4-[3-[acetyl(methyl)amino]pyrrolidin-1-yl]phenyl]-4-(4-methylphenoxy)piperidine-1-carboxamide.

Molecular Properties

Compound NameN-[4-[3-[acetyl(methyl)amino]pyrrolidin-1-yl]phenyl]-4-(4-methylphenoxy)piperidine-1-carboxamide
PubChem CID58867051
Molecular FormulaC26H34N4O3
Molecular Weight450.58 g/mol
Exact Mass450.26
IUPAC NameN-[4-[3-[acetyl(methyl)amino]pyrrolidin-1-yl]phenyl]-4-(4-methylphenoxy)piperidine-1-carboxamide
SMILESCC(=O)N(C)C1CCN(c2ccc(NC(=O)N3CCC(Oc4ccc(C)cc4)CC3)cc2)C1
InChIInChI=1S/C26H34N4O3/c1-19-4-10-24(11-5-19)33-25-13-16-29(17-14-25)26(32)27-21-6-8-22(9-7-21)30-15-12-23(18-30)28(3)20(2)31/h4-11,23,25H,12-18H2,1-3H3,(H,27,32)
InChIKeyDQDNASFFEBGLBR-UHFFFAOYSA-N
XLogP4.13
TPSA65.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.58
LogP ≤ 54.13
H-Bond Donors ≤ 51
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-[3-(dimethylamino)pyrrolidin-1-yl]phenyl]-4-(4-methylphenyl)piperidine-1-carboxamide
CID 58866822
4-(2-chlorophenoxy)-N-[4-[3-(dimethylamino)pyrrolidin-1-yl]phenyl]piperidine-1-carboxamide
CID 58867845
N-[4-[3-[acetyl(methyl)amino]pyrrolidin-1-yl]phenyl]-4-cyclohex-2-en-1-yloxybenzamide
CID 58867223
N,4-bis(4-methylphenyl)piperazine-1-carboxamide
CID 113111254
N-[4-[3-[acetyl(methyl)amino]pyrrolidin-1-yl]phenyl]-2-[4-(2-methylpropoxy)phenyl]acetamide
CID 58867261
N-(4-fluorophenyl)-4-[(6-methyl-3-pyridinyl)oxy]piperidine-1-carboxamide
CID 90566506
N-[4-[3-(dimethylamino)pyrrolidin-1-yl]phenyl]-4-[4-(trifluoromethyl)phenyl]piperazine-1-carboxamide
CID 58866968
N-[4-[3-[acetyl(methyl)amino]pyrrolidin-1-yl]phenyl]-4-but-3-enoxybenzamide
CID 58867337
N-[4-[3-[[2-(dimethylamino)acetyl]-methylamino]pyrrolidin-1-yl]phenyl]-4-(4-methylphenyl)benzamide;molecular hydrogen
CID 157427335
4-(4-methylphenyl)-N-(4-phenoxyphenyl)piperazine-1-carboxamide
CID 113111310
N-[1-[4-[(4-cyclopentyloxyphenyl)carbamoylamino]phenyl]pyrrolidin-3-yl]-2-(1H-imidazol-5-yl)-N-methylacetamide
CID 21105557
1-(4-cyclopentyloxyphenyl)-3-[4-[(3S)-3-(methylamino)pyrrolidin-1-yl]phenyl]urea
CID 67147888

Frequently Asked Questions

What is the IUPAC name of N-[4-[3-[acetyl(methyl)amino]pyrrolidin-1-yl]phenyl]-4-(4-methylphenoxy)piperidine-1-carboxamide?
The IUPAC name of N-[4-[3-[acetyl(methyl)amino]pyrrolidin-1-yl]phenyl]-4-(4-methylphenoxy)piperidine-1-carboxamide (CID 58867051) is N-[4-[3-[acetyl(methyl)amino]pyrrolidin-1-yl]phenyl]-4-(4-methylphenoxy)piperidine-1-carboxamide.
What is the SMILES notation for N-[4-[3-[acetyl(methyl)amino]pyrrolidin-1-yl]phenyl]-4-(4-methylphenoxy)piperidine-1-carboxamide?
The canonical SMILES for N-[4-[3-[acetyl(methyl)amino]pyrrolidin-1-yl]phenyl]-4-(4-methylphenoxy)piperidine-1-carboxamide is CC(=O)N(C)C1CCN(c2ccc(NC(=O)N3CCC(Oc4ccc(C)cc4)CC3)cc2)C1.
What is the InChIKey of N-[4-[3-[acetyl(methyl)amino]pyrrolidin-1-yl]phenyl]-4-(4-methylphenoxy)piperidine-1-carboxamide?
The InChIKey is DQDNASFFEBGLBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H34N4O3/c1-19-4-10-24(11-5-19)33-25-13-16-29(17-14-25)26(32)27-21-6-8-22(9-7-21)30-15-12-23(18-30)28(3)20(2)31/h4-11,23,25H,12-18H2,1-3H3,(H,27,32).
What are the key properties of N-[4-[3-[acetyl(methyl)amino]pyrrolidin-1-yl]phenyl]-4-(4-methylphenoxy)piperidine-1-carboxamide?
N-[4-[3-[acetyl(methyl)amino]pyrrolidin-1-yl]phenyl]-4-(4-methylphenoxy)piperidine-1-carboxamide has a molecular weight of 450.58 g/mol, XLogP of 4.13, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[3-[acetyl(methyl)amino]pyrrolidin-1-yl]phenyl]-4-(4-methylphenoxy)piperidine-1-carboxamide is sourced from PubChem (CID 58867051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).