N-[N-(2,2-dimethylpropanoyl)-N'-[(2S)-1-(methylamino)-1-oxopropan-2-yl]carbamimidoyl]-2,2-dimethylpropanamide

C15H28N4O3 — CID 166647779

IUPACN-[N-(2,2-dimethylpropanoyl)-N'-[(2S)-1-(methylamino)-1-oxopropan-2-yl]carbamimidoyl]-2,2-dimethylpropanamide
SMILESCNC(=O)[C@H](C)N=C(NC(=O)C(C)(C)C)NC(=O)C(C)(C)C
InChIInChI=1S/C15H28N4O3/c1-9(10(20)16-8)17-13(18-11(21)14(2,3)4)19-12(22)15(5,6)7/h9H,1-8H3,(H,16,20)(H2,17,18,19,21,22)/t9-/m0/s1
InChIKeyTYPGEFXHDCWZJW-VIFPVBQESA-N
MW312.41 g/mol
LogP0.80
Rot. Bonds2

About N-[N-(2,2-dimethylpropanoyl)-N'-[(2S)-1-(methylamino)-1-oxopropan-2-yl]carbamimidoyl]-2,2-dimethylpropanamide

N-[N-(2,2-dimethylpropanoyl)-N'-[(2S)-1-(methylamino)-1-oxopropan-2-yl]carbamimidoyl]-2,2-dimethylpropanamide (PubChem CID 166647779) has the molecular formula C15H28N4O3 and a molecular weight of 312.41 g/mol. Its IUPAC name is N-[N-(2,2-dimethylpropanoyl)-N'-[(2S)-1-(methylamino)-1-oxopropan-2-yl]carbamimidoyl]-2,2-dimethylpropanamide.

Molecular Properties

Compound NameN-[N-(2,2-dimethylpropanoyl)-N'-[(2S)-1-(methylamino)-1-oxopropan-2-yl]carbamimidoyl]-2,2-dimethylpropanamide
PubChem CID166647779
Molecular FormulaC15H28N4O3
Molecular Weight312.41 g/mol
Exact Mass312.22
IUPAC NameN-[N-(2,2-dimethylpropanoyl)-N'-[(2S)-1-(methylamino)-1-oxopropan-2-yl]carbamimidoyl]-2,2-dimethylpropanamide
SMILESCNC(=O)[C@H](C)N=C(NC(=O)C(C)(C)C)NC(=O)C(C)(C)C
InChIInChI=1S/C15H28N4O3/c1-9(10(20)16-8)17-13(18-11(21)14(2,3)4)19-12(22)15(5,6)7/h9H,1-8H3,(H,16,20)(H2,17,18,19,21,22)/t9-/m0/s1
InChIKeyTYPGEFXHDCWZJW-VIFPVBQESA-N
XLogP0.80
TPSA99.66 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.41
LogP ≤ 50.80
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2,2-dimethyl-N-(2-methylpropanoyl)propanamide
CID 130010818
2-fluoro-2-methyl-N-[(2R)-1-(methylamino)-1-oxopropan-2-yl]propanamide
CID 130683456
2,2-dimethyl-N-[1-[[2-(methylamino)-2-oxoethyl]amino]-1-oxopropan-2-yl]propanamide
CID 43054474
2-azido-N-methylpropanamide
CID 20591221
2-methyl-2-[[1-(methylamino)-1-oxopropan-2-yl]carbamoylamino]propanoic acid
CID 61465806
2-(2-bromopropanoylamino)-N,2-dimethylpropanamide
CID 131054139
(2S)-N,2,4,4-tetramethylpentanamide
CID 58247049
2,2-dimethyl-N-(2,3,3,4-tetramethylpentan-2-yl)propanamide
CID 166894562
2-(chloroamino)-N-methylpropanamide
CID 19827989
N-(tert-butylcarbamoyl)-2,2-dimethylpropanamide
CID 58200215
2,2-dimethyl-N-prop-1-en-2-ylpropanamide
CID 89153386
2-[(2-bromo-2,2-difluoroacetyl)amino]-N-methylpropanamide
CID 130710592

Frequently Asked Questions

What is the IUPAC name of N-[N-(2,2-dimethylpropanoyl)-N'-[(2S)-1-(methylamino)-1-oxopropan-2-yl]carbamimidoyl]-2,2-dimethylpropanamide?
The IUPAC name of N-[N-(2,2-dimethylpropanoyl)-N'-[(2S)-1-(methylamino)-1-oxopropan-2-yl]carbamimidoyl]-2,2-dimethylpropanamide (CID 166647779) is N-[N-(2,2-dimethylpropanoyl)-N'-[(2S)-1-(methylamino)-1-oxopropan-2-yl]carbamimidoyl]-2,2-dimethylpropanamide.
What is the SMILES notation for N-[N-(2,2-dimethylpropanoyl)-N'-[(2S)-1-(methylamino)-1-oxopropan-2-yl]carbamimidoyl]-2,2-dimethylpropanamide?
The canonical SMILES for N-[N-(2,2-dimethylpropanoyl)-N'-[(2S)-1-(methylamino)-1-oxopropan-2-yl]carbamimidoyl]-2,2-dimethylpropanamide is CNC(=O)[C@H](C)N=C(NC(=O)C(C)(C)C)NC(=O)C(C)(C)C.
What is the InChIKey of N-[N-(2,2-dimethylpropanoyl)-N'-[(2S)-1-(methylamino)-1-oxopropan-2-yl]carbamimidoyl]-2,2-dimethylpropanamide?
The InChIKey is TYPGEFXHDCWZJW-VIFPVBQESA-N. The full InChI is InChI=1S/C15H28N4O3/c1-9(10(20)16-8)17-13(18-11(21)14(2,3)4)19-12(22)15(5,6)7/h9H,1-8H3,(H,16,20)(H2,17,18,19,21,22)/t9-/m0/s1.
What are the key properties of N-[N-(2,2-dimethylpropanoyl)-N'-[(2S)-1-(methylamino)-1-oxopropan-2-yl]carbamimidoyl]-2,2-dimethylpropanamide?
N-[N-(2,2-dimethylpropanoyl)-N'-[(2S)-1-(methylamino)-1-oxopropan-2-yl]carbamimidoyl]-2,2-dimethylpropanamide has a molecular weight of 312.41 g/mol, XLogP of 0.80, 2 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[N-(2,2-dimethylpropanoyl)-N'-[(2S)-1-(methylamino)-1-oxopropan-2-yl]carbamimidoyl]-2,2-dimethylpropanamide is sourced from PubChem (CID 166647779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).