N-[2-[butan-2-yl(methyl)amino]-2-methylpropanoyl]-3-imino-4,4-dimethyl-5-(oxan-2-yloxy)pentanamide

C21H39N3O4 — CID 91443752

IUPACN-[2-[butan-2-yl(methyl)amino]-2-methylpropanoyl]-3-imino-4,4-dimethyl-5-(oxan-2-yloxy)pentanamide
SMILES[H]/N=C(\CC(=O)NC(=O)C(C)(C)N(C)C(C)CC)C(C)(C)COC1CCCCO1
InChIInChI=1S/C21H39N3O4/c1-8-15(2)24(7)21(5,6)19(26)23-17(25)13-16(22)20(3,4)14-28-18-11-9-10-12-27-18/h15,18,22H,8-14H2,1-7H3,(H,23,25,26)/b22-16+
InChIKeyISAQQBMOQCKGIG-CJLVFECKSA-N
MW397.56 g/mol
LogP3.12
Rot. Bonds10

About N-[2-[butan-2-yl(methyl)amino]-2-methylpropanoyl]-3-imino-4,4-dimethyl-5-(oxan-2-yloxy)pentanamide

N-[2-[butan-2-yl(methyl)amino]-2-methylpropanoyl]-3-imino-4,4-dimethyl-5-(oxan-2-yloxy)pentanamide (PubChem CID 91443752) has the molecular formula C21H39N3O4 and a molecular weight of 397.56 g/mol. Its IUPAC name is N-[2-[butan-2-yl(methyl)amino]-2-methylpropanoyl]-3-imino-4,4-dimethyl-5-(oxan-2-yloxy)pentanamide.

Molecular Properties

Compound NameN-[2-[butan-2-yl(methyl)amino]-2-methylpropanoyl]-3-imino-4,4-dimethyl-5-(oxan-2-yloxy)pentanamide
PubChem CID91443752
Molecular FormulaC21H39N3O4
Molecular Weight397.56 g/mol
Exact Mass397.29
IUPAC NameN-[2-[butan-2-yl(methyl)amino]-2-methylpropanoyl]-3-imino-4,4-dimethyl-5-(oxan-2-yloxy)pentanamide
SMILES[H]/N=C(\CC(=O)NC(=O)C(C)(C)N(C)C(C)CC)C(C)(C)COC1CCCCO1
InChIInChI=1S/C21H39N3O4/c1-8-15(2)24(7)21(5,6)19(26)23-17(25)13-16(22)20(3,4)14-28-18-11-9-10-12-27-18/h15,18,22H,8-14H2,1-7H3,(H,23,25,26)/b22-16+
InChIKeyISAQQBMOQCKGIG-CJLVFECKSA-N
XLogP3.12
TPSA91.72 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.56
LogP ≤ 53.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

N-acetyl-3-imino-4,4-dimethyl-5-(oxan-2-yloxy)pentanamide
CID 91447995
1-ethyl-1-[2-(oxan-2-yloxy)ethanimidoyl]urea
CID 146176700
methyl (2R)-2-methyl-3-[(2R)-oxan-2-yl]oxypropanoate
CID 92975409
methyl (2S)-2-methyl-3-(oxan-2-yloxy)propanoate
CID 11195022
(2R)-N-tert-butyl-2-[methyl-[2-[(2R)-oxan-2-yl]oxyethyl]amino]propanamide
CID 100668822
tert-butyl 1-(oxan-2-yloxymethyl)cyclopropane-1-carboxylate
CID 143065428
2-bromo-2-methyl-N-[3-[2-methyl-1-(oxan-2-yloxy)propan-2-yl]-4,5-dihydro-1,2-oxazol-5-yl]propanamide
CID 88998630
1-(oxan-2-yloxymethyl)cyclobutan-1-ol
CID 175776398
2-(3-methylpentoxy)oxane
CID 14309360
methyl 2-methyl-2-(methylamino)-4-[methyl(oxan-2-ylmethyl)amino]pentanoate
CID 64709856
2-[4-(oxan-2-yloxy)butyl]decanoic acid
CID 177221724
(6S)-6-methyl-7-(oxan-2-yloxy)heptan-2-one
CID 11622725

Frequently Asked Questions

What is the IUPAC name of N-[2-[butan-2-yl(methyl)amino]-2-methylpropanoyl]-3-imino-4,4-dimethyl-5-(oxan-2-yloxy)pentanamide?
The IUPAC name of N-[2-[butan-2-yl(methyl)amino]-2-methylpropanoyl]-3-imino-4,4-dimethyl-5-(oxan-2-yloxy)pentanamide (CID 91443752) is N-[2-[butan-2-yl(methyl)amino]-2-methylpropanoyl]-3-imino-4,4-dimethyl-5-(oxan-2-yloxy)pentanamide.
What is the SMILES notation for N-[2-[butan-2-yl(methyl)amino]-2-methylpropanoyl]-3-imino-4,4-dimethyl-5-(oxan-2-yloxy)pentanamide?
The canonical SMILES for N-[2-[butan-2-yl(methyl)amino]-2-methylpropanoyl]-3-imino-4,4-dimethyl-5-(oxan-2-yloxy)pentanamide is [H]/N=C(\CC(=O)NC(=O)C(C)(C)N(C)C(C)CC)C(C)(C)COC1CCCCO1.
What is the InChIKey of N-[2-[butan-2-yl(methyl)amino]-2-methylpropanoyl]-3-imino-4,4-dimethyl-5-(oxan-2-yloxy)pentanamide?
The InChIKey is ISAQQBMOQCKGIG-CJLVFECKSA-N. The full InChI is InChI=1S/C21H39N3O4/c1-8-15(2)24(7)21(5,6)19(26)23-17(25)13-16(22)20(3,4)14-28-18-11-9-10-12-27-18/h15,18,22H,8-14H2,1-7H3,(H,23,25,26)/b22-16+.
What are the key properties of N-[2-[butan-2-yl(methyl)amino]-2-methylpropanoyl]-3-imino-4,4-dimethyl-5-(oxan-2-yloxy)pentanamide?
N-[2-[butan-2-yl(methyl)amino]-2-methylpropanoyl]-3-imino-4,4-dimethyl-5-(oxan-2-yloxy)pentanamide has a molecular weight of 397.56 g/mol, XLogP of 3.12, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[butan-2-yl(methyl)amino]-2-methylpropanoyl]-3-imino-4,4-dimethyl-5-(oxan-2-yloxy)pentanamide is sourced from PubChem (CID 91443752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).