1-(3-methylphenyl)-N-[[4-(pyrrolidin-1-ylmethyl)thiophen-2-yl]methyl]piperidin-4-amine

C22H31N3S — CID 131909862

IUPAC1-(3-methylphenyl)-N-[[4-(pyrrolidin-1-ylmethyl)thiophen-2-yl]methyl]piperidin-4-amine
SMILESCc1cccc(N2CCC(NCc3cc(CN4CCCC4)cs3)CC2)c1
InChIInChI=1S/C22H31N3S/c1-18-5-4-6-21(13-18)25-11-7-20(8-12-25)23-15-22-14-19(17-26-22)16-24-9-2-3-10-24/h4-6,13-14,17,20,23H,2-3,7-12,15-16H2,1H3
InChIKeyHCXVFLOTAVQUHD-UHFFFAOYSA-N
MW369.58 g/mol
LogP4.41
Rot. Bonds6

About 1-(3-methylphenyl)-N-[[4-(pyrrolidin-1-ylmethyl)thiophen-2-yl]methyl]piperidin-4-amine

1-(3-methylphenyl)-N-[[4-(pyrrolidin-1-ylmethyl)thiophen-2-yl]methyl]piperidin-4-amine (PubChem CID 131909862) has the molecular formula C22H31N3S and a molecular weight of 369.58 g/mol. Its IUPAC name is 1-(3-methylphenyl)-N-[[4-(pyrrolidin-1-ylmethyl)thiophen-2-yl]methyl]piperidin-4-amine.

Molecular Properties

Compound Name1-(3-methylphenyl)-N-[[4-(pyrrolidin-1-ylmethyl)thiophen-2-yl]methyl]piperidin-4-amine
PubChem CID131909862
Molecular FormulaC22H31N3S
Molecular Weight369.58 g/mol
Exact Mass369.22
IUPAC Name1-(3-methylphenyl)-N-[[4-(pyrrolidin-1-ylmethyl)thiophen-2-yl]methyl]piperidin-4-amine
SMILESCc1cccc(N2CCC(NCc3cc(CN4CCCC4)cs3)CC2)c1
InChIInChI=1S/C22H31N3S/c1-18-5-4-6-21(13-18)25-11-7-20(8-12-25)23-15-22-14-19(17-26-22)16-24-9-2-3-10-24/h4-6,13-14,17,20,23H,2-3,7-12,15-16H2,1H3
InChIKeyHCXVFLOTAVQUHD-UHFFFAOYSA-N
XLogP4.41
TPSA18.51 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.58
LogP ≤ 54.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-(3-methylphenyl)-N-propylpiperidin-4-amine
CID 43315485
N-[(2-ethylpyrimidin-5-yl)methyl]-1-(3-methylphenyl)piperidin-4-amine;formic acid
CID 154912859
N-[(3-piperidin-1-ylphenyl)methyl]cyclobutanamine
CID 173207768
N-[(2-butyl-1H-imidazol-5-yl)methyl]-1-(3-methylphenyl)piperidin-4-amine
CID 131924607
2-phenyl-1-[[4-(pyrrolidin-1-ylmethyl)thiophen-2-yl]methyl]pyrrolidine
CID 135110379
1-(3-methylphenyl)piperidine;propane
CID 143942273
1-[[5-[[(2S)-2-(3-methoxyphenyl)azetidin-1-yl]methyl]thiophen-3-yl]methyl]pyrrolidine
CID 99933692
1-methyl-4-[1-[[4-(pyrrolidin-1-ylmethyl)thiophen-2-yl]methyl]piperidin-4-yl]piperidine
CID 56901814
[3-[[4-(3-methylphenyl)piperazin-1-yl]methyl]phenyl]methanamine
CID 18070769
2,6-dimethyl-8-[[1-(3-methylphenyl)piperidin-4-yl]amino]octan-2-ol
CID 56859608
N-[(3-methylphenyl)methyl]-1-(2,2,2-trifluoroethyl)piperidin-4-amine
CID 43768782
N-[[4-(4-benzylpiperazin-1-yl)-2-methylphenyl]methyl]cyclopropanamine
CID 113228612

Frequently Asked Questions

What is the IUPAC name of 1-(3-methylphenyl)-N-[[4-(pyrrolidin-1-ylmethyl)thiophen-2-yl]methyl]piperidin-4-amine?
The IUPAC name of 1-(3-methylphenyl)-N-[[4-(pyrrolidin-1-ylmethyl)thiophen-2-yl]methyl]piperidin-4-amine (CID 131909862) is 1-(3-methylphenyl)-N-[[4-(pyrrolidin-1-ylmethyl)thiophen-2-yl]methyl]piperidin-4-amine.
What is the SMILES notation for 1-(3-methylphenyl)-N-[[4-(pyrrolidin-1-ylmethyl)thiophen-2-yl]methyl]piperidin-4-amine?
The canonical SMILES for 1-(3-methylphenyl)-N-[[4-(pyrrolidin-1-ylmethyl)thiophen-2-yl]methyl]piperidin-4-amine is Cc1cccc(N2CCC(NCc3cc(CN4CCCC4)cs3)CC2)c1.
What is the InChIKey of 1-(3-methylphenyl)-N-[[4-(pyrrolidin-1-ylmethyl)thiophen-2-yl]methyl]piperidin-4-amine?
The InChIKey is HCXVFLOTAVQUHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31N3S/c1-18-5-4-6-21(13-18)25-11-7-20(8-12-25)23-15-22-14-19(17-26-22)16-24-9-2-3-10-24/h4-6,13-14,17,20,23H,2-3,7-12,15-16H2,1H3.
What are the key properties of 1-(3-methylphenyl)-N-[[4-(pyrrolidin-1-ylmethyl)thiophen-2-yl]methyl]piperidin-4-amine?
1-(3-methylphenyl)-N-[[4-(pyrrolidin-1-ylmethyl)thiophen-2-yl]methyl]piperidin-4-amine has a molecular weight of 369.58 g/mol, XLogP of 4.41, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-methylphenyl)-N-[[4-(pyrrolidin-1-ylmethyl)thiophen-2-yl]methyl]piperidin-4-amine is sourced from PubChem (CID 131909862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).