N-(3-aminooxypropyl)-3-[[2-[(2S)-2-(113C)methyl(115N)azinan-1-yl]acetyl]amino](313C)propanamide

C14H28N4O3 — CID 123219122

IUPACN-(3-aminooxypropyl)-3-[[2-[(2S)-2-(113C)methyl(115N)azinan-1-yl]acetyl]amino](313C)propanamide
SMILES[13CH3][C@H]1CCCC[15N]1C[13C](=O)N[13CH2]CC(=O)NCCCON
InChIInChI=1S/C14H28N4O3/c1-12-5-2-3-9-18(12)11-14(20)17-8-6-13(19)16-7-4-10-21-15/h12H,2-11,15H2,1H3,(H,16,19)(H,17,20)/t12-/m0/s1/i1+1,8+1,14+1,18+1
InChIKeyKRZDNTFQWRZSPV-MTPOGHMPSA-N
MW304.37 g/mol
LogP-0.24
Rot. Bonds9

About N-(3-aminooxypropyl)-3-[[2-[(2S)-2-(113C)methyl(115N)azinan-1-yl]acetyl]amino](313C)propanamide

N-(3-aminooxypropyl)-3-[[2-[(2S)-2-(113C)methyl(115N)azinan-1-yl]acetyl]amino](313C)propanamide (PubChem CID 123219122) has the molecular formula C14H28N4O3 and a molecular weight of 304.37 g/mol. Its IUPAC name is N-(3-aminooxypropyl)-3-[[2-[(2S)-2-(113C)methyl(115N)azinan-1-yl]acetyl]amino](313C)propanamide.

Molecular Properties

Compound NameN-(3-aminooxypropyl)-3-[[2-[(2S)-2-(113C)methyl(115N)azinan-1-yl]acetyl]amino](313C)propanamide
PubChem CID123219122
Molecular FormulaC14H28N4O3
Molecular Weight304.37 g/mol
Exact Mass304.22
IUPAC NameN-(3-aminooxypropyl)-3-[[2-[(2S)-2-(113C)methyl(115N)azinan-1-yl]acetyl]amino](313C)propanamide
SMILES[13CH3][C@H]1CCCC[15N]1C[13C](=O)N[13CH2]CC(=O)NCCCON
InChIInChI=1S/C14H28N4O3/c1-12-5-2-3-9-18(12)11-14(20)17-8-6-13(19)16-7-4-10-21-15/h12H,2-11,15H2,1H3,(H,16,19)(H,17,20)/t12-/m0/s1/i1+1,8+1,14+1,18+1
InChIKeyKRZDNTFQWRZSPV-MTPOGHMPSA-N
XLogP-0.24
TPSA96.69 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.37
LogP ≤ 5-0.24
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze N-(3-aminooxypropyl)-3-[[2-[(2S)-2-(113C)methyl(115N)azinan-1-yl]acetyl]amino](313C)propanamide with MolForge

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Related Compounds

N-(3-aminooxypropyl)-3-[[2-[(2S)-2-(113C)methyl(2,6-13C2,115N)azinan-1-yl]acetyl]amino]propanamide
CID 123781380
N-(3-hydrazinyl-3-oxo(113C)propyl)-2-[(2S)-2-(113C)methyl(115N)azinan-1-yl]acetamide
CID 123460934
O-[3-(2-methylpiperidin-1-yl)propyl]hydroxylamine
CID 55270241
4-(cyclohexylcarbamoylamino)-N-[4-(2-methylpiperidin-1-yl)butyl]butanamide
CID 60516245
2-[2-(1-aminoethyl)piperidin-1-yl]-N-(3-propan-2-yloxypropyl)acetamide
CID 63256081
(2R)-2-amino-4-methyl-N-[3-(2-methylpiperidin-1-yl)propyl]pentanamide
CID 104902575
N-(ethylcarbamoyl)-2-[(2S)-2-methylpiperidin-1-yl]acetamide
CID 8583077
2-[(2R)-2-methylpiperidin-1-yl]-N-[2-(4-sulfamoylphenyl)ethyl]acetamide
CID 2698032
4-[3-(2-methylpiperidin-1-yl)propylcarbamoylamino]butanoic acid
CID 61183703
2,2-dimethyl-4-[3-(2-methylpiperidin-1-yl)propylamino]-4-oxobutanoic acid
CID 65297461
3-[[2-(2,6-dimethylpiperidin-1-yl)acetyl]amino]-N-(4-oxohexyl)propanamide
CID 159541365
2-[2-(hydroxymethyl)pyrrolidin-1-yl]-N-(3-methoxypropyl)acetamide
CID 62014539

Frequently Asked Questions

What is the IUPAC name of N-(3-aminooxypropyl)-3-[[2-[(2S)-2-(113C)methyl(115N)azinan-1-yl]acetyl]amino](313C)propanamide?
The IUPAC name of N-(3-aminooxypropyl)-3-[[2-[(2S)-2-(113C)methyl(115N)azinan-1-yl]acetyl]amino](313C)propanamide (CID 123219122) is N-(3-aminooxypropyl)-3-[[2-[(2S)-2-(113C)methyl(115N)azinan-1-yl]acetyl]amino](313C)propanamide.
What is the SMILES notation for N-(3-aminooxypropyl)-3-[[2-[(2S)-2-(113C)methyl(115N)azinan-1-yl]acetyl]amino](313C)propanamide?
The canonical SMILES for N-(3-aminooxypropyl)-3-[[2-[(2S)-2-(113C)methyl(115N)azinan-1-yl]acetyl]amino](313C)propanamide is [13CH3][C@H]1CCCC[15N]1C[13C](=O)N[13CH2]CC(=O)NCCCON.
What is the InChIKey of N-(3-aminooxypropyl)-3-[[2-[(2S)-2-(113C)methyl(115N)azinan-1-yl]acetyl]amino](313C)propanamide?
The InChIKey is KRZDNTFQWRZSPV-MTPOGHMPSA-N. The full InChI is InChI=1S/C14H28N4O3/c1-12-5-2-3-9-18(12)11-14(20)17-8-6-13(19)16-7-4-10-21-15/h12H,2-11,15H2,1H3,(H,16,19)(H,17,20)/t12-/m0/s1/i1+1,8+1,14+1,18+1.
What are the key properties of N-(3-aminooxypropyl)-3-[[2-[(2S)-2-(113C)methyl(115N)azinan-1-yl]acetyl]amino](313C)propanamide?
N-(3-aminooxypropyl)-3-[[2-[(2S)-2-(113C)methyl(115N)azinan-1-yl]acetyl]amino](313C)propanamide has a molecular weight of 304.37 g/mol, XLogP of -0.24, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-aminooxypropyl)-3-[[2-[(2S)-2-(113C)methyl(115N)azinan-1-yl]acetyl]amino](313C)propanamide is sourced from PubChem (CID 123219122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).