(2S)-2-amino-3-methyl-N-[5-(3-piperidin-4-yloxyphenyl)pent-4-ynyl]butanamide

C21H31N3O2 — CID 52919592

IUPAC(2S)-2-amino-3-methyl-N-[5-(3-piperidin-4-yloxyphenyl)pent-4-ynyl]butanamide
SMILESCC(C)[C@H](N)C(=O)NCCCC#Cc1cccc(OC2CCNCC2)c1
InChIInChI=1S/C21H31N3O2/c1-16(2)20(22)21(25)24-12-5-3-4-7-17-8-6-9-19(15-17)26-18-10-13-23-14-11-18/h6,8-9,15-16,18,20,23H,3,5,10-14,22H2,1-2H3,(H,24,25)/t20-/m0/s1
InChIKeyVLPUFAZFKNLKER-FQEVSTJZSA-N
MW357.50 g/mol
LogP2.05
Rot. Bonds7

About (2S)-2-amino-3-methyl-N-[5-(3-piperidin-4-yloxyphenyl)pent-4-ynyl]butanamide

(2S)-2-amino-3-methyl-N-[5-(3-piperidin-4-yloxyphenyl)pent-4-ynyl]butanamide (PubChem CID 52919592) has the molecular formula C21H31N3O2 and a molecular weight of 357.50 g/mol. Its IUPAC name is (2S)-2-amino-3-methyl-N-[5-(3-piperidin-4-yloxyphenyl)pent-4-ynyl]butanamide.

Molecular Properties

Compound Name(2S)-2-amino-3-methyl-N-[5-(3-piperidin-4-yloxyphenyl)pent-4-ynyl]butanamide
PubChem CID52919592
Molecular FormulaC21H31N3O2
Molecular Weight357.50 g/mol
Exact Mass357.24
IUPAC Name(2S)-2-amino-3-methyl-N-[5-(3-piperidin-4-yloxyphenyl)pent-4-ynyl]butanamide
SMILESCC(C)[C@H](N)C(=O)NCCCC#Cc1cccc(OC2CCNCC2)c1
InChIInChI=1S/C21H31N3O2/c1-16(2)20(22)21(25)24-12-5-3-4-7-17-8-6-9-19(15-17)26-18-10-13-23-14-11-18/h6,8-9,15-16,18,20,23H,3,5,10-14,22H2,1-2H3,(H,24,25)/t20-/m0/s1
InChIKeyVLPUFAZFKNLKER-FQEVSTJZSA-N
XLogP2.05
TPSA76.38 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.50
LogP ≤ 52.05
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(2S)-2-amino-N-[5-[3-[(3R)-piperidin-3-yl]oxyphenyl]pent-4-ynyl]butanamide
CID 52919596
N-[5-(3-piperidin-4-yloxyphenyl)pent-4-ynyl]-4-thiophen-2-ylbutanamide
CID 90290767
3-(3-cyclopropyloxyphenyl)-N-methylprop-2-yn-1-amine
CID 114522393
1-(4-chlorobut-1-ynyl)-3-(4-ethylcyclohexyl)oxybenzene
CID 64774026
methyl 3-(3-piperidin-4-yloxyphenyl)propanoate
CID 144899460
(2S)-2-amino-N-[8-[[(2S)-2-amino-3-methylbutanoyl]amino]octyl]-3-methylbutanamide
CID 101248769
4-(3-ethylphenoxy)piperidine;hydrochloride
CID 46735688
ethane;4-(3-nitrophenoxy)piperidine
CID 156721949
N-(3-cyclopentyloxyphenyl)-3-piperidin-4-ylbutanamide
CID 119714969
2-amino-N-(3-cyclopentyloxyphenyl)propanamide
CID 82044663
2-amino-N-[2-(3-fluorophenoxy)ethyl]-3-methylbutanamide
CID 110481408
N-(3-aminobutyl)-3-cyclopentyloxybenzamide;hydrochloride
CID 119497787

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-3-methyl-N-[5-(3-piperidin-4-yloxyphenyl)pent-4-ynyl]butanamide?
The IUPAC name of (2S)-2-amino-3-methyl-N-[5-(3-piperidin-4-yloxyphenyl)pent-4-ynyl]butanamide (CID 52919592) is (2S)-2-amino-3-methyl-N-[5-(3-piperidin-4-yloxyphenyl)pent-4-ynyl]butanamide.
What is the SMILES notation for (2S)-2-amino-3-methyl-N-[5-(3-piperidin-4-yloxyphenyl)pent-4-ynyl]butanamide?
The canonical SMILES for (2S)-2-amino-3-methyl-N-[5-(3-piperidin-4-yloxyphenyl)pent-4-ynyl]butanamide is CC(C)[C@H](N)C(=O)NCCCC#Cc1cccc(OC2CCNCC2)c1.
What is the InChIKey of (2S)-2-amino-3-methyl-N-[5-(3-piperidin-4-yloxyphenyl)pent-4-ynyl]butanamide?
The InChIKey is VLPUFAZFKNLKER-FQEVSTJZSA-N. The full InChI is InChI=1S/C21H31N3O2/c1-16(2)20(22)21(25)24-12-5-3-4-7-17-8-6-9-19(15-17)26-18-10-13-23-14-11-18/h6,8-9,15-16,18,20,23H,3,5,10-14,22H2,1-2H3,(H,24,25)/t20-/m0/s1.
What are the key properties of (2S)-2-amino-3-methyl-N-[5-(3-piperidin-4-yloxyphenyl)pent-4-ynyl]butanamide?
(2S)-2-amino-3-methyl-N-[5-(3-piperidin-4-yloxyphenyl)pent-4-ynyl]butanamide has a molecular weight of 357.50 g/mol, XLogP of 2.05, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-3-methyl-N-[5-(3-piperidin-4-yloxyphenyl)pent-4-ynyl]butanamide is sourced from PubChem (CID 52919592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).