N-[2-[(2S)-4-(3,4-dihydropyridin-3-ylmethyl)-2,5-dimethylpiperazin-1-yl]ethyl]acetamide

C16H28N4O — CID 70287287

IUPACN-[2-[(2S)-4-(3,4-dihydropyridin-3-ylmethyl)-2,5-dimethylpiperazin-1-yl]ethyl]acetamide
SMILESCC(=O)NCCN1CC(C)N(CC2C=NC=CC2)C[C@@H]1C
InChIInChI=1S/C16H28N4O/c1-13-11-20(12-16-5-4-6-17-9-16)14(2)10-19(13)8-7-18-15(3)21/h4,6,9,13-14,16H,5,7-8,10-12H2,1-3H3,(H,18,21)/t13-,14?,16?/m0/s1
InChIKeyIJKXCHUDFUKZNE-HLIUYOAVSA-N
MW292.43 g/mol
LogP1.12
Rot. Bonds5

About N-[2-[(2S)-4-(3,4-dihydropyridin-3-ylmethyl)-2,5-dimethylpiperazin-1-yl]ethyl]acetamide

N-[2-[(2S)-4-(3,4-dihydropyridin-3-ylmethyl)-2,5-dimethylpiperazin-1-yl]ethyl]acetamide (PubChem CID 70287287) has the molecular formula C16H28N4O and a molecular weight of 292.43 g/mol. Its IUPAC name is N-[2-[(2S)-4-(3,4-dihydropyridin-3-ylmethyl)-2,5-dimethylpiperazin-1-yl]ethyl]acetamide.

Molecular Properties

Compound NameN-[2-[(2S)-4-(3,4-dihydropyridin-3-ylmethyl)-2,5-dimethylpiperazin-1-yl]ethyl]acetamide
PubChem CID70287287
Molecular FormulaC16H28N4O
Molecular Weight292.43 g/mol
Exact Mass292.23
IUPAC NameN-[2-[(2S)-4-(3,4-dihydropyridin-3-ylmethyl)-2,5-dimethylpiperazin-1-yl]ethyl]acetamide
SMILESCC(=O)NCCN1CC(C)N(CC2C=NC=CC2)C[C@@H]1C
InChIInChI=1S/C16H28N4O/c1-13-11-20(12-16-5-4-6-17-9-16)14(2)10-19(13)8-7-18-15(3)21/h4,6,9,13-14,16H,5,7-8,10-12H2,1-3H3,(H,18,21)/t13-,14?,16?/m0/s1
InChIKeyIJKXCHUDFUKZNE-HLIUYOAVSA-N
XLogP1.12
TPSA47.94 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.43
LogP ≤ 51.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[2-[(2S)-4-(3,4-dihydropyridin-3-ylmethyl)-2,5-dimethylpiperazin-1-yl]ethyl]acetamide?
The IUPAC name of N-[2-[(2S)-4-(3,4-dihydropyridin-3-ylmethyl)-2,5-dimethylpiperazin-1-yl]ethyl]acetamide (CID 70287287) is N-[2-[(2S)-4-(3,4-dihydropyridin-3-ylmethyl)-2,5-dimethylpiperazin-1-yl]ethyl]acetamide.
What is the SMILES notation for N-[2-[(2S)-4-(3,4-dihydropyridin-3-ylmethyl)-2,5-dimethylpiperazin-1-yl]ethyl]acetamide?
The canonical SMILES for N-[2-[(2S)-4-(3,4-dihydropyridin-3-ylmethyl)-2,5-dimethylpiperazin-1-yl]ethyl]acetamide is CC(=O)NCCN1CC(C)N(CC2C=NC=CC2)C[C@@H]1C.
What is the InChIKey of N-[2-[(2S)-4-(3,4-dihydropyridin-3-ylmethyl)-2,5-dimethylpiperazin-1-yl]ethyl]acetamide?
The InChIKey is IJKXCHUDFUKZNE-HLIUYOAVSA-N. The full InChI is InChI=1S/C16H28N4O/c1-13-11-20(12-16-5-4-6-17-9-16)14(2)10-19(13)8-7-18-15(3)21/h4,6,9,13-14,16H,5,7-8,10-12H2,1-3H3,(H,18,21)/t13-,14?,16?/m0/s1.
What are the key properties of N-[2-[(2S)-4-(3,4-dihydropyridin-3-ylmethyl)-2,5-dimethylpiperazin-1-yl]ethyl]acetamide?
N-[2-[(2S)-4-(3,4-dihydropyridin-3-ylmethyl)-2,5-dimethylpiperazin-1-yl]ethyl]acetamide has a molecular weight of 292.43 g/mol, XLogP of 1.12, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(2S)-4-(3,4-dihydropyridin-3-ylmethyl)-2,5-dimethylpiperazin-1-yl]ethyl]acetamide is sourced from PubChem (CID 70287287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).