N-benzyl-3-[(3R)-1-[6-(ethylamino)pyrimidin-4-yl]piperidin-3-yl]-N-methylpropanamide

C22H31N5O — CID 95103044

IUPACN-benzyl-3-[(3R)-1-[6-(ethylamino)pyrimidin-4-yl]piperidin-3-yl]-N-methylpropanamide
SMILESCCNc1cc(N2CCC[C@H](CCC(=O)N(C)Cc3ccccc3)C2)ncn1
InChIInChI=1S/C22H31N5O/c1-3-23-20-14-21(25-17-24-20)27-13-7-10-19(16-27)11-12-22(28)26(2)15-18-8-5-4-6-9-18/h4-6,8-9,14,17,19H,3,7,10-13,15-16H2,1-2H3,(H,23,24,25)/t19-/m1/s1
InChIKeyRNMSUYUWZPJTQW-LJQANCHMSA-N
MW381.52 g/mol
LogP3.56
Rot. Bonds8

About N-benzyl-3-[(3R)-1-[6-(ethylamino)pyrimidin-4-yl]piperidin-3-yl]-N-methylpropanamide

N-benzyl-3-[(3R)-1-[6-(ethylamino)pyrimidin-4-yl]piperidin-3-yl]-N-methylpropanamide (PubChem CID 95103044) has the molecular formula C22H31N5O and a molecular weight of 381.52 g/mol. Its IUPAC name is N-benzyl-3-[(3R)-1-[6-(ethylamino)pyrimidin-4-yl]piperidin-3-yl]-N-methylpropanamide.

Molecular Properties

Compound NameN-benzyl-3-[(3R)-1-[6-(ethylamino)pyrimidin-4-yl]piperidin-3-yl]-N-methylpropanamide
PubChem CID95103044
Molecular FormulaC22H31N5O
Molecular Weight381.52 g/mol
Exact Mass381.25
IUPAC NameN-benzyl-3-[(3R)-1-[6-(ethylamino)pyrimidin-4-yl]piperidin-3-yl]-N-methylpropanamide
SMILESCCNc1cc(N2CCC[C@H](CCC(=O)N(C)Cc3ccccc3)C2)ncn1
InChIInChI=1S/C22H31N5O/c1-3-23-20-14-21(25-17-24-20)27-13-7-10-19(16-27)11-12-22(28)26(2)15-18-8-5-4-6-9-18/h4-6,8-9,14,17,19H,3,7,10-13,15-16H2,1-2H3,(H,23,24,25)/t19-/m1/s1
InChIKeyRNMSUYUWZPJTQW-LJQANCHMSA-N
XLogP3.56
TPSA61.36 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.52
LogP ≤ 53.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-(1-benzylpiperidin-4-yl)-3-[(3S)-1-[6-(ethylamino)pyrimidin-4-yl]piperidin-3-yl]propanamide
CID 95102969
N-[(4-chlorophenyl)methyl]-3-[(3R)-1-[6-(ethylamino)pyrimidin-4-yl]piperidin-3-yl]propanamide
CID 95103026
3-[(3R)-1-[6-(ethylamino)pyrimidin-4-yl]piperidin-3-yl]-1-[(3S)-3-(pyrrolidin-1-ylmethyl)piperidin-1-yl]propan-1-one
CID 99761495
N-(2,3-dimethylphenyl)-3-[1-[6-(ethylamino)pyrimidin-4-yl]piperidin-3-yl]propanamide
CID 53174391
3-[(3R)-1-[6-(ethylamino)pyrimidin-4-yl]piperidin-3-yl]-N-(3-methylbutyl)propanamide
CID 95102952
3-[(3S)-1-[6-(ethylamino)pyrimidin-4-yl]piperidin-3-yl]-N-(4-methoxyphenyl)propanamide
CID 95102979
N-(2,4-dimethoxyphenyl)-3-[(3R)-1-[6-(ethylamino)pyrimidin-4-yl]piperidin-3-yl]propanamide
CID 95103040
3-[(3R)-1-[6-(ethylamino)pyrimidin-4-yl]piperidin-3-yl]-N-[[(2S)-1-ethylpyrrolidin-2-yl]methyl]propanamide
CID 95103024
tert-butyl 4-[3-[(3R)-1-[6-(ethylamino)pyrimidin-4-yl]piperidin-3-yl]propanoyl]piperazine-1-carboxylate
CID 95103020
tert-butyl 4-[3-[(3S)-1-[6-(ethylamino)pyrimidin-4-yl]piperidin-3-yl]propanoyl]piperazine-1-carboxylate
CID 95103021
3-[(3S)-1-[6-(ethylamino)pyrimidin-4-yl]piperidin-3-yl]-1-[4-(2-methylpropyl)piperazin-1-yl]propan-1-one
CID 95103081
N-[(3R)-1,1-dioxothiolan-3-yl]-3-[(3S)-1-[6-(ethylamino)pyrimidin-4-yl]piperidin-3-yl]propanamide
CID 95103101

Frequently Asked Questions

What is the IUPAC name of N-benzyl-3-[(3R)-1-[6-(ethylamino)pyrimidin-4-yl]piperidin-3-yl]-N-methylpropanamide?
The IUPAC name of N-benzyl-3-[(3R)-1-[6-(ethylamino)pyrimidin-4-yl]piperidin-3-yl]-N-methylpropanamide (CID 95103044) is N-benzyl-3-[(3R)-1-[6-(ethylamino)pyrimidin-4-yl]piperidin-3-yl]-N-methylpropanamide.
What is the SMILES notation for N-benzyl-3-[(3R)-1-[6-(ethylamino)pyrimidin-4-yl]piperidin-3-yl]-N-methylpropanamide?
The canonical SMILES for N-benzyl-3-[(3R)-1-[6-(ethylamino)pyrimidin-4-yl]piperidin-3-yl]-N-methylpropanamide is CCNc1cc(N2CCC[C@H](CCC(=O)N(C)Cc3ccccc3)C2)ncn1.
What is the InChIKey of N-benzyl-3-[(3R)-1-[6-(ethylamino)pyrimidin-4-yl]piperidin-3-yl]-N-methylpropanamide?
The InChIKey is RNMSUYUWZPJTQW-LJQANCHMSA-N. The full InChI is InChI=1S/C22H31N5O/c1-3-23-20-14-21(25-17-24-20)27-13-7-10-19(16-27)11-12-22(28)26(2)15-18-8-5-4-6-9-18/h4-6,8-9,14,17,19H,3,7,10-13,15-16H2,1-2H3,(H,23,24,25)/t19-/m1/s1.
What are the key properties of N-benzyl-3-[(3R)-1-[6-(ethylamino)pyrimidin-4-yl]piperidin-3-yl]-N-methylpropanamide?
N-benzyl-3-[(3R)-1-[6-(ethylamino)pyrimidin-4-yl]piperidin-3-yl]-N-methylpropanamide has a molecular weight of 381.52 g/mol, XLogP of 3.56, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-3-[(3R)-1-[6-(ethylamino)pyrimidin-4-yl]piperidin-3-yl]-N-methylpropanamide is sourced from PubChem (CID 95103044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).