2-methyl-N-[2-[[N'-methyl-N-(2-methyl-2-phenylpropyl)carbamimidoyl]amino]ethyl]propanamide

C18H30N4O — CID 111928546

IUPAC2-methyl-N-[2-[[N'-methyl-N-(2-methyl-2-phenylpropyl)carbamimidoyl]amino]ethyl]propanamide
SMILESC/N=C(\NCCNC(=O)C(C)C)NCC(C)(C)c1ccccc1
InChIInChI=1S/C18H30N4O/c1-14(2)16(23)20-11-12-21-17(19-5)22-13-18(3,4)15-9-7-6-8-10-15/h6-10,14H,11-13H2,1-5H3,(H,20,23)(H2,19,21,22)
InChIKeyBOQNIDJCYTWOJW-UHFFFAOYSA-N
MW318.47 g/mol
LogP1.90
Rot. Bonds7

About 2-methyl-N-[2-[[N'-methyl-N-(2-methyl-2-phenylpropyl)carbamimidoyl]amino]ethyl]propanamide

2-methyl-N-[2-[[N'-methyl-N-(2-methyl-2-phenylpropyl)carbamimidoyl]amino]ethyl]propanamide (PubChem CID 111928546) has the molecular formula C18H30N4O and a molecular weight of 318.47 g/mol. Its IUPAC name is 2-methyl-N-[2-[[N'-methyl-N-(2-methyl-2-phenylpropyl)carbamimidoyl]amino]ethyl]propanamide.

Molecular Properties

Compound Name2-methyl-N-[2-[[N'-methyl-N-(2-methyl-2-phenylpropyl)carbamimidoyl]amino]ethyl]propanamide
PubChem CID111928546
Molecular FormulaC18H30N4O
Molecular Weight318.47 g/mol
Exact Mass318.24
IUPAC Name2-methyl-N-[2-[[N'-methyl-N-(2-methyl-2-phenylpropyl)carbamimidoyl]amino]ethyl]propanamide
SMILESC/N=C(\NCCNC(=O)C(C)C)NCC(C)(C)c1ccccc1
InChIInChI=1S/C18H30N4O/c1-14(2)16(23)20-11-12-21-17(19-5)22-13-18(3,4)15-9-7-6-8-10-15/h6-10,14H,11-13H2,1-5H3,(H,20,23)(H2,19,21,22)
InChIKeyBOQNIDJCYTWOJW-UHFFFAOYSA-N
XLogP1.90
TPSA65.52 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.47
LogP ≤ 51.90
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

N-[2-[[N-(2-ethyl-2-phenylbutyl)-N'-methylcarbamimidoyl]amino]ethyl]-2-methylpropanamide
CID 111694422
N-[2-[[N'-methyl-N-(2-methyl-2-phenylpropyl)carbamimidoyl]amino]ethyl]pyridine-3-carboxamide
CID 111948431
2-methyl-1-(2-methyl-2-phenylpropyl)-3-(3-propan-2-yloxypropyl)guanidine
CID 111246773
2-methyl-1-(2-methyl-2-phenylpropyl)-3-(2-pyridin-2-ylethyl)guanidine
CID 111194098
2-methyl-N-[2-[[N'-methyl-N-(3-phenylpropyl)carbamimidoyl]amino]ethyl]propanamide
CID 111199142
1-[3-(ethylsulfonylamino)propyl]-2-methyl-3-(2-methyl-2-phenylpropyl)guanidine
CID 111948049
1-[3-(methanesulfonamido)propyl]-2-methyl-3-(2-methyl-2-phenylpropyl)guanidine;hydroiodide
CID 111948754
1-[3-(benzenesulfonyl)propyl]-2-methyl-3-(2-methyl-2-phenylpropyl)guanidine
CID 111948027
1-[[2-(methoxymethyl)phenyl]methyl]-2-methyl-3-(2-methyl-2-phenylpropyl)guanidine
CID 111948093
2-[[N'-methyl-N-(2-methyl-2-phenylpropyl)carbamimidoyl]amino]-N-(2-phenylethyl)acetamide;hydroiodide
CID 111948604
2-methyl-1-(2-methyl-2-phenylpropyl)-3-(2-oxo-2-piperidin-1-ylethyl)guanidine;hydroiodide
CID 111947976
N-cyclopropyl-4-[[N'-methyl-N-(2-methyl-2-phenylpropyl)carbamimidoyl]amino]butanamide;hydroiodide
CID 111948240

Frequently Asked Questions

What is the IUPAC name of 2-methyl-N-[2-[[N'-methyl-N-(2-methyl-2-phenylpropyl)carbamimidoyl]amino]ethyl]propanamide?
The IUPAC name of 2-methyl-N-[2-[[N'-methyl-N-(2-methyl-2-phenylpropyl)carbamimidoyl]amino]ethyl]propanamide (CID 111928546) is 2-methyl-N-[2-[[N'-methyl-N-(2-methyl-2-phenylpropyl)carbamimidoyl]amino]ethyl]propanamide.
What is the SMILES notation for 2-methyl-N-[2-[[N'-methyl-N-(2-methyl-2-phenylpropyl)carbamimidoyl]amino]ethyl]propanamide?
The canonical SMILES for 2-methyl-N-[2-[[N'-methyl-N-(2-methyl-2-phenylpropyl)carbamimidoyl]amino]ethyl]propanamide is C/N=C(\NCCNC(=O)C(C)C)NCC(C)(C)c1ccccc1.
What is the InChIKey of 2-methyl-N-[2-[[N'-methyl-N-(2-methyl-2-phenylpropyl)carbamimidoyl]amino]ethyl]propanamide?
The InChIKey is BOQNIDJCYTWOJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H30N4O/c1-14(2)16(23)20-11-12-21-17(19-5)22-13-18(3,4)15-9-7-6-8-10-15/h6-10,14H,11-13H2,1-5H3,(H,20,23)(H2,19,21,22).
What are the key properties of 2-methyl-N-[2-[[N'-methyl-N-(2-methyl-2-phenylpropyl)carbamimidoyl]amino]ethyl]propanamide?
2-methyl-N-[2-[[N'-methyl-N-(2-methyl-2-phenylpropyl)carbamimidoyl]amino]ethyl]propanamide has a molecular weight of 318.47 g/mol, XLogP of 1.90, 7 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-N-[2-[[N'-methyl-N-(2-methyl-2-phenylpropyl)carbamimidoyl]amino]ethyl]propanamide is sourced from PubChem (CID 111928546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).