N-butyl-2-[(4-hydroxyoxan-4-yl)methylamino]propanamide

C13H26N2O3 — CID 81131394

IUPACN-butyl-2-[(4-hydroxyoxan-4-yl)methylamino]propanamide
SMILESCCCCNC(=O)C(C)NCC1(O)CCOCC1
InChIInChI=1S/C13H26N2O3/c1-3-4-7-14-12(16)11(2)15-10-13(17)5-8-18-9-6-13/h11,15,17H,3-10H2,1-2H3,(H,14,16)
InChIKeyPUWONNVCLKOQSS-UHFFFAOYSA-N
MW258.36 g/mol
LogP0.42
Rot. Bonds7

About N-butyl-2-[(4-hydroxyoxan-4-yl)methylamino]propanamide

N-butyl-2-[(4-hydroxyoxan-4-yl)methylamino]propanamide (PubChem CID 81131394) has the molecular formula C13H26N2O3 and a molecular weight of 258.36 g/mol. Its IUPAC name is N-butyl-2-[(4-hydroxyoxan-4-yl)methylamino]propanamide.

Molecular Properties

Compound NameN-butyl-2-[(4-hydroxyoxan-4-yl)methylamino]propanamide
PubChem CID81131394
Molecular FormulaC13H26N2O3
Molecular Weight258.36 g/mol
Exact Mass258.19
IUPAC NameN-butyl-2-[(4-hydroxyoxan-4-yl)methylamino]propanamide
SMILESCCCCNC(=O)C(C)NCC1(O)CCOCC1
InChIInChI=1S/C13H26N2O3/c1-3-4-7-14-12(16)11(2)15-10-13(17)5-8-18-9-6-13/h11,15,17H,3-10H2,1-2H3,(H,14,16)
InChIKeyPUWONNVCLKOQSS-UHFFFAOYSA-N
XLogP0.42
TPSA70.59 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.36
LogP ≤ 50.42
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[(1-hydroxycyclopentyl)methylamino]-N-pentylpropanamide
CID 65109318
N-butyl-2-(oxan-4-ylmethylamino)propanamide
CID 62351557
2-[(1-hydroxycyclopentyl)methylamino]-N-pentan-2-ylpropanamide
CID 65109113
methyl 2-[(4-hydroxyoxan-4-yl)methylamino]hexanoate
CID 103257015
N-(3-methoxypropyl)-2-[(4-methyloxan-4-yl)methylamino]propanamide
CID 103742237
2-[[1-(hydroxymethyl)cyclopentyl]methylamino]-N-pentylpropanamide
CID 115359404
N-[1-[(4-hydroxyoxan-4-yl)methylamino]-1-oxopropan-2-yl]-2,2-dimethylpropanamide
CID 79039871
propan-2-yl N-[(4-hydroxyoxan-4-yl)methyl]carbamate
CID 81131007
2-[(1-hydroxycyclopentyl)methylamino]-N-(2-methoxyethyl)propanamide
CID 65109266
4-amino-N-butyloxane-4-carboxamide
CID 115293500
methyl 2-[(4-hydroxyoxan-4-yl)methylamino]butanoate
CID 115353524
N-[(4-hydroxyoxan-4-yl)methyl]-2-(propan-2-ylamino)acetamide
CID 81130209

Frequently Asked Questions

What is the IUPAC name of N-butyl-2-[(4-hydroxyoxan-4-yl)methylamino]propanamide?
The IUPAC name of N-butyl-2-[(4-hydroxyoxan-4-yl)methylamino]propanamide (CID 81131394) is N-butyl-2-[(4-hydroxyoxan-4-yl)methylamino]propanamide.
What is the SMILES notation for N-butyl-2-[(4-hydroxyoxan-4-yl)methylamino]propanamide?
The canonical SMILES for N-butyl-2-[(4-hydroxyoxan-4-yl)methylamino]propanamide is CCCCNC(=O)C(C)NCC1(O)CCOCC1.
What is the InChIKey of N-butyl-2-[(4-hydroxyoxan-4-yl)methylamino]propanamide?
The InChIKey is PUWONNVCLKOQSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H26N2O3/c1-3-4-7-14-12(16)11(2)15-10-13(17)5-8-18-9-6-13/h11,15,17H,3-10H2,1-2H3,(H,14,16).
What are the key properties of N-butyl-2-[(4-hydroxyoxan-4-yl)methylamino]propanamide?
N-butyl-2-[(4-hydroxyoxan-4-yl)methylamino]propanamide has a molecular weight of 258.36 g/mol, XLogP of 0.42, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-2-[(4-hydroxyoxan-4-yl)methylamino]propanamide is sourced from PubChem (CID 81131394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).