N-(2-acetamidoethyl)-2-[(3S)-3-[(pyridin-2-ylamino)methyl]pyrrolidin-1-yl]acetamide

C16H25N5O2 — CID 95156695

IUPACN-(2-acetamidoethyl)-2-[(3S)-3-[(pyridin-2-ylamino)methyl]pyrrolidin-1-yl]acetamide
SMILESCC(=O)NCCNC(=O)CN1CC[C@@H](CNc2ccccn2)C1
InChIInChI=1S/C16H25N5O2/c1-13(22)17-7-8-19-16(23)12-21-9-5-14(11-21)10-20-15-4-2-3-6-18-15/h2-4,6,14H,5,7-12H2,1H3,(H,17,22)(H,18,20)(H,19,23)/t14-/m0/s1
InChIKeyAQGDKMWVHOTTBA-AWEZNQCLSA-N
MW319.41 g/mol
LogP0.07
Rot. Bonds8

About N-(2-acetamidoethyl)-2-[(3S)-3-[(pyridin-2-ylamino)methyl]pyrrolidin-1-yl]acetamide

N-(2-acetamidoethyl)-2-[(3S)-3-[(pyridin-2-ylamino)methyl]pyrrolidin-1-yl]acetamide (PubChem CID 95156695) has the molecular formula C16H25N5O2 and a molecular weight of 319.41 g/mol. Its IUPAC name is N-(2-acetamidoethyl)-2-[(3S)-3-[(pyridin-2-ylamino)methyl]pyrrolidin-1-yl]acetamide.

Molecular Properties

Compound NameN-(2-acetamidoethyl)-2-[(3S)-3-[(pyridin-2-ylamino)methyl]pyrrolidin-1-yl]acetamide
PubChem CID95156695
Molecular FormulaC16H25N5O2
Molecular Weight319.41 g/mol
Exact Mass319.20
IUPAC NameN-(2-acetamidoethyl)-2-[(3S)-3-[(pyridin-2-ylamino)methyl]pyrrolidin-1-yl]acetamide
SMILESCC(=O)NCCNC(=O)CN1CC[C@@H](CNc2ccccn2)C1
InChIInChI=1S/C16H25N5O2/c1-13(22)17-7-8-19-16(23)12-21-9-5-14(11-21)10-20-15-4-2-3-6-18-15/h2-4,6,14H,5,7-12H2,1H3,(H,17,22)(H,18,20)(H,19,23)/t14-/m0/s1
InChIKeyAQGDKMWVHOTTBA-AWEZNQCLSA-N
XLogP0.07
TPSA86.36 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.41
LogP ≤ 50.07
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-(1-cyanocyclopentyl)-2-[3-[(pyridin-2-ylamino)methyl]pyrrolidin-1-yl]acetamide
CID 86773787
N-(3-cyanothiophen-2-yl)-2-[3-[(pyridin-2-ylamino)methyl]pyrrolidin-1-yl]acetamide
CID 86773779
N-methyl-2-[(3R)-3-[(pyridin-2-ylamino)methyl]pyrrolidin-1-yl]-N-(1,3-thiazol-2-yl)acetamide
CID 95139935
N-[(1-propan-2-ylpyrrolidin-3-yl)methyl]pyridin-2-amine
CID 61209300
N-[[(3R)-1-[(4-methoxyphenyl)methyl]pyrrolidin-3-yl]methyl]pyridin-2-amine
CID 124595693
2-[3-(methylaminomethyl)pyrrolidin-1-yl]-N-(2-phenoxyethyl)acetamide;hydrochloride
CID 119922080
1,3-dimethyl-6-[[3-[(pyridin-2-ylamino)methyl]pyrrolidin-1-yl]methyl]pyrimidine-2,4-dione
CID 86773811
N-benzyl-2-[(3S)-3-[[(3-cyano-2-pyridinyl)amino]methyl]pyrrolidin-1-yl]acetamide
CID 95144802
2-[4-(acetamidomethyl)piperidin-1-yl]-N-benzylacetamide
CID 60510811
N-benzyl-2-[3-(methylaminomethyl)pyrrolidin-1-yl]acetamide
CID 63267740
2-[3-(acetamidomethyl)pyrrolidin-1-yl]-N-[(3-methylphenyl)methyl]acetamide
CID 122154551
N-(2-acetamidoethyl)-N'-pyridin-2-yloxamide
CID 108525945

Frequently Asked Questions

What is the IUPAC name of N-(2-acetamidoethyl)-2-[(3S)-3-[(pyridin-2-ylamino)methyl]pyrrolidin-1-yl]acetamide?
The IUPAC name of N-(2-acetamidoethyl)-2-[(3S)-3-[(pyridin-2-ylamino)methyl]pyrrolidin-1-yl]acetamide (CID 95156695) is N-(2-acetamidoethyl)-2-[(3S)-3-[(pyridin-2-ylamino)methyl]pyrrolidin-1-yl]acetamide.
What is the SMILES notation for N-(2-acetamidoethyl)-2-[(3S)-3-[(pyridin-2-ylamino)methyl]pyrrolidin-1-yl]acetamide?
The canonical SMILES for N-(2-acetamidoethyl)-2-[(3S)-3-[(pyridin-2-ylamino)methyl]pyrrolidin-1-yl]acetamide is CC(=O)NCCNC(=O)CN1CC[C@@H](CNc2ccccn2)C1.
What is the InChIKey of N-(2-acetamidoethyl)-2-[(3S)-3-[(pyridin-2-ylamino)methyl]pyrrolidin-1-yl]acetamide?
The InChIKey is AQGDKMWVHOTTBA-AWEZNQCLSA-N. The full InChI is InChI=1S/C16H25N5O2/c1-13(22)17-7-8-19-16(23)12-21-9-5-14(11-21)10-20-15-4-2-3-6-18-15/h2-4,6,14H,5,7-12H2,1H3,(H,17,22)(H,18,20)(H,19,23)/t14-/m0/s1.
What are the key properties of N-(2-acetamidoethyl)-2-[(3S)-3-[(pyridin-2-ylamino)methyl]pyrrolidin-1-yl]acetamide?
N-(2-acetamidoethyl)-2-[(3S)-3-[(pyridin-2-ylamino)methyl]pyrrolidin-1-yl]acetamide has a molecular weight of 319.41 g/mol, XLogP of 0.07, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-acetamidoethyl)-2-[(3S)-3-[(pyridin-2-ylamino)methyl]pyrrolidin-1-yl]acetamide is sourced from PubChem (CID 95156695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).