2-butan-2-yl-4,4-dimethyl-N-[3-[(N'-methylcarbamimidoyl)amino]propyl]hexanamide

C17H36N4O — CID 91406164

IUPAC2-butan-2-yl-4,4-dimethyl-N-[3-[(N'-methylcarbamimidoyl)amino]propyl]hexanamide
SMILESCCC(C)C(CC(C)(C)CC)C(=O)NCCCN/C(N)=N/C
InChIInChI=1S/C17H36N4O/c1-7-13(3)14(12-17(4,5)8-2)15(22)20-10-9-11-21-16(18)19-6/h13-14H,7-12H2,1-6H3,(H,20,22)(H3,18,19,21)
InChIKeyRSVJIVWNFWBWSK-UHFFFAOYSA-N
MW312.50 g/mol
LogP2.52
Rot. Bonds10

About 2-butan-2-yl-4,4-dimethyl-N-[3-[(N'-methylcarbamimidoyl)amino]propyl]hexanamide

2-butan-2-yl-4,4-dimethyl-N-[3-[(N'-methylcarbamimidoyl)amino]propyl]hexanamide (PubChem CID 91406164) has the molecular formula C17H36N4O and a molecular weight of 312.50 g/mol. Its IUPAC name is 2-butan-2-yl-4,4-dimethyl-N-[3-[(N'-methylcarbamimidoyl)amino]propyl]hexanamide.

Molecular Properties

Compound Name2-butan-2-yl-4,4-dimethyl-N-[3-[(N'-methylcarbamimidoyl)amino]propyl]hexanamide
PubChem CID91406164
Molecular FormulaC17H36N4O
Molecular Weight312.50 g/mol
Exact Mass312.29
IUPAC Name2-butan-2-yl-4,4-dimethyl-N-[3-[(N'-methylcarbamimidoyl)amino]propyl]hexanamide
SMILESCCC(C)C(CC(C)(C)CC)C(=O)NCCCN/C(N)=N/C
InChIInChI=1S/C17H36N4O/c1-7-13(3)14(12-17(4,5)8-2)15(22)20-10-9-11-21-16(18)19-6/h13-14H,7-12H2,1-6H3,(H,20,22)(H3,18,19,21)
InChIKeyRSVJIVWNFWBWSK-UHFFFAOYSA-N
XLogP2.52
TPSA79.51 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.50
LogP ≤ 52.52
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

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CID 167255509
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CID 163254942
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CID 142981589
(2R)-5-[(N'-methylcarbamimidoyl)amino]-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]pentanoic acid
CID 58351884
2-methyl-1-(4-methyl-3-oxopentyl)guanidine
CID 58774105
2-[(N'-methylcarbamimidoyl)amino]ethyl carbamate
CID 83203999
tert-butyl N-[2-[(N'-methylcarbamimidoyl)amino]ethyl]-N-propylcarbamate
CID 109377416
1-(3-butoxypropyl)-2-methylguanidine
CID 23103881
[(1R)-1-carboxy-4-[(N'-methylcarbamimidoyl)amino]butyl]azanium
CID 138397877
4,4-dimethylhexan-2-yl 2-methylpropanoate
CID 89041122
3-[(N'-methylcarbamimidoyl)amino]-N-propan-2-ylpropanamide
CID 115600936
(2R)-2-benzyl-N-butyl-3-methylpentanamide
CID 155243987

Frequently Asked Questions

What is the IUPAC name of 2-butan-2-yl-4,4-dimethyl-N-[3-[(N'-methylcarbamimidoyl)amino]propyl]hexanamide?
The IUPAC name of 2-butan-2-yl-4,4-dimethyl-N-[3-[(N'-methylcarbamimidoyl)amino]propyl]hexanamide (CID 91406164) is 2-butan-2-yl-4,4-dimethyl-N-[3-[(N'-methylcarbamimidoyl)amino]propyl]hexanamide.
What is the SMILES notation for 2-butan-2-yl-4,4-dimethyl-N-[3-[(N'-methylcarbamimidoyl)amino]propyl]hexanamide?
The canonical SMILES for 2-butan-2-yl-4,4-dimethyl-N-[3-[(N'-methylcarbamimidoyl)amino]propyl]hexanamide is CCC(C)C(CC(C)(C)CC)C(=O)NCCCN/C(N)=N/C.
What is the InChIKey of 2-butan-2-yl-4,4-dimethyl-N-[3-[(N'-methylcarbamimidoyl)amino]propyl]hexanamide?
The InChIKey is RSVJIVWNFWBWSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H36N4O/c1-7-13(3)14(12-17(4,5)8-2)15(22)20-10-9-11-21-16(18)19-6/h13-14H,7-12H2,1-6H3,(H,20,22)(H3,18,19,21).
What are the key properties of 2-butan-2-yl-4,4-dimethyl-N-[3-[(N'-methylcarbamimidoyl)amino]propyl]hexanamide?
2-butan-2-yl-4,4-dimethyl-N-[3-[(N'-methylcarbamimidoyl)amino]propyl]hexanamide has a molecular weight of 312.50 g/mol, XLogP of 2.52, 10 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butan-2-yl-4,4-dimethyl-N-[3-[(N'-methylcarbamimidoyl)amino]propyl]hexanamide is sourced from PubChem (CID 91406164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).