N,1-dimethyl-N-[[4-[3-[4-(3H-pyrrol-5-ylmethyl)piperidin-1-yl]propoxy]phenyl]methyl]piperidin-4-amine

C27H42N4O — CID 159973400

IUPACN,1-dimethyl-N-[[4-[3-[4-(3H-pyrrol-5-ylmethyl)piperidin-1-yl]propoxy]phenyl]methyl]piperidin-4-amine
SMILESCN1CCC(N(C)Cc2ccc(OCCCN3CCC(CC4=CCC=N4)CC3)cc2)CC1
InChIInChI=1S/C27H42N4O/c1-29-16-12-26(13-17-29)30(2)22-24-6-8-27(9-7-24)32-20-4-15-31-18-10-23(11-19-31)21-25-5-3-14-28-25/h5-9,14,23,26H,3-4,10-13,15-22H2,1-2H3
InChIKeyJWIDNRBSRLZJEY-UHFFFAOYSA-N
MW438.66 g/mol
LogP4.44
Rot. Bonds10

About N,1-dimethyl-N-[[4-[3-[4-(3H-pyrrol-5-ylmethyl)piperidin-1-yl]propoxy]phenyl]methyl]piperidin-4-amine

N,1-dimethyl-N-[[4-[3-[4-(3H-pyrrol-5-ylmethyl)piperidin-1-yl]propoxy]phenyl]methyl]piperidin-4-amine (PubChem CID 159973400) has the molecular formula C27H42N4O and a molecular weight of 438.66 g/mol. Its IUPAC name is N,1-dimethyl-N-[[4-[3-[4-(3H-pyrrol-5-ylmethyl)piperidin-1-yl]propoxy]phenyl]methyl]piperidin-4-amine.

Molecular Properties

Compound NameN,1-dimethyl-N-[[4-[3-[4-(3H-pyrrol-5-ylmethyl)piperidin-1-yl]propoxy]phenyl]methyl]piperidin-4-amine
PubChem CID159973400
Molecular FormulaC27H42N4O
Molecular Weight438.66 g/mol
Exact Mass438.34
IUPAC NameN,1-dimethyl-N-[[4-[3-[4-(3H-pyrrol-5-ylmethyl)piperidin-1-yl]propoxy]phenyl]methyl]piperidin-4-amine
SMILESCN1CCC(N(C)Cc2ccc(OCCCN3CCC(CC4=CCC=N4)CC3)cc2)CC1
InChIInChI=1S/C27H42N4O/c1-29-16-12-26(13-17-29)30(2)22-24-6-8-27(9-7-24)32-20-4-15-31-18-10-23(11-19-31)21-25-5-3-14-28-25/h5-9,14,23,26H,3-4,10-13,15-22H2,1-2H3
InChIKeyJWIDNRBSRLZJEY-UHFFFAOYSA-N
XLogP4.44
TPSA31.31 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.66
LogP ≤ 54.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-[3-(4-fluorophenoxy)propyl]-4-[(4-fluorophenyl)methyl]piperidine
CID 10831375
N-[(4-butoxyphenyl)methyl]-1-tert-butyl-N-methylpiperidin-4-amine
CID 118531507
N,1-dimethyl-N-[(4-methylphenyl)methyl]piperidin-4-amine
CID 792378
2-[4-[[methyl-(1-methylpyrrolidin-3-yl)amino]methyl]phenoxy]acetic acid
CID 91784125
1-[3-(4-chlorophenoxy)propyl]-4-ethylpiperidine
CID 159435771
N,N-dimethyl-2-[1-(3-phenoxypropyl)piperidin-4-yl]ethanamine
CID 19085410
N-[2-[4-(2-aminoethyl)phenoxy]ethyl]-N,1-dimethylpiperidin-4-amine
CID 43253521
4-[3-[4-[4-(1-methylpiperidin-4-yl)butyl]piperazin-1-yl]propoxy]benzonitrile
CID 67131883
2-[4-[[[1-[2-(4-methoxyphenyl)ethyl]piperidin-4-yl]methyl-methylamino]methyl]phenoxy]ethanol
CID 42463612
2-[4-[2-[4-(dimethylamino)piperidin-1-yl]ethoxy]phenyl]acetonitrile
CID 43586007
N-methyl-N-[[4-[(1-methylpiperidin-4-yl)methyl]phenyl]methyl]ethanamine
CID 155200692
N,1-dimethyl-N-[[4-(trifluoromethyl)phenyl]methyl]piperidin-4-amine
CID 2173507

Frequently Asked Questions

What is the IUPAC name of N,1-dimethyl-N-[[4-[3-[4-(3H-pyrrol-5-ylmethyl)piperidin-1-yl]propoxy]phenyl]methyl]piperidin-4-amine?
The IUPAC name of N,1-dimethyl-N-[[4-[3-[4-(3H-pyrrol-5-ylmethyl)piperidin-1-yl]propoxy]phenyl]methyl]piperidin-4-amine (CID 159973400) is N,1-dimethyl-N-[[4-[3-[4-(3H-pyrrol-5-ylmethyl)piperidin-1-yl]propoxy]phenyl]methyl]piperidin-4-amine.
What is the SMILES notation for N,1-dimethyl-N-[[4-[3-[4-(3H-pyrrol-5-ylmethyl)piperidin-1-yl]propoxy]phenyl]methyl]piperidin-4-amine?
The canonical SMILES for N,1-dimethyl-N-[[4-[3-[4-(3H-pyrrol-5-ylmethyl)piperidin-1-yl]propoxy]phenyl]methyl]piperidin-4-amine is CN1CCC(N(C)Cc2ccc(OCCCN3CCC(CC4=CCC=N4)CC3)cc2)CC1.
What is the InChIKey of N,1-dimethyl-N-[[4-[3-[4-(3H-pyrrol-5-ylmethyl)piperidin-1-yl]propoxy]phenyl]methyl]piperidin-4-amine?
The InChIKey is JWIDNRBSRLZJEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H42N4O/c1-29-16-12-26(13-17-29)30(2)22-24-6-8-27(9-7-24)32-20-4-15-31-18-10-23(11-19-31)21-25-5-3-14-28-25/h5-9,14,23,26H,3-4,10-13,15-22H2,1-2H3.
What are the key properties of N,1-dimethyl-N-[[4-[3-[4-(3H-pyrrol-5-ylmethyl)piperidin-1-yl]propoxy]phenyl]methyl]piperidin-4-amine?
N,1-dimethyl-N-[[4-[3-[4-(3H-pyrrol-5-ylmethyl)piperidin-1-yl]propoxy]phenyl]methyl]piperidin-4-amine has a molecular weight of 438.66 g/mol, XLogP of 4.44, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N,1-dimethyl-N-[[4-[3-[4-(3H-pyrrol-5-ylmethyl)piperidin-1-yl]propoxy]phenyl]methyl]piperidin-4-amine is sourced from PubChem (CID 159973400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).