2-methyl-N-[2-[[N'-methyl-N-[(1-phenylcyclopropyl)methyl]carbamimidoyl]amino]ethyl]propanamide

C18H28N4O — CID 111856360

IUPAC2-methyl-N-[2-[[N'-methyl-N-[(1-phenylcyclopropyl)methyl]carbamimidoyl]amino]ethyl]propanamide
SMILESC/N=C(\NCCNC(=O)C(C)C)NCC1(c2ccccc2)CC1
InChIInChI=1S/C18H28N4O/c1-14(2)16(23)20-11-12-21-17(19-3)22-13-18(9-10-18)15-7-5-4-6-8-15/h4-8,14H,9-13H2,1-3H3,(H,20,23)(H2,19,21,22)
InChIKeyFDTDUPQKUJJVDJ-UHFFFAOYSA-N
MW316.45 g/mol
LogP1.66
Rot. Bonds7

About 2-methyl-N-[2-[[N'-methyl-N-[(1-phenylcyclopropyl)methyl]carbamimidoyl]amino]ethyl]propanamide

2-methyl-N-[2-[[N'-methyl-N-[(1-phenylcyclopropyl)methyl]carbamimidoyl]amino]ethyl]propanamide (PubChem CID 111856360) has the molecular formula C18H28N4O and a molecular weight of 316.45 g/mol. Its IUPAC name is 2-methyl-N-[2-[[N'-methyl-N-[(1-phenylcyclopropyl)methyl]carbamimidoyl]amino]ethyl]propanamide.

Molecular Properties

Compound Name2-methyl-N-[2-[[N'-methyl-N-[(1-phenylcyclopropyl)methyl]carbamimidoyl]amino]ethyl]propanamide
PubChem CID111856360
Molecular FormulaC18H28N4O
Molecular Weight316.45 g/mol
Exact Mass316.23
IUPAC Name2-methyl-N-[2-[[N'-methyl-N-[(1-phenylcyclopropyl)methyl]carbamimidoyl]amino]ethyl]propanamide
SMILESC/N=C(\NCCNC(=O)C(C)C)NCC1(c2ccccc2)CC1
InChIInChI=1S/C18H28N4O/c1-14(2)16(23)20-11-12-21-17(19-3)22-13-18(9-10-18)15-7-5-4-6-8-15/h4-8,14H,9-13H2,1-3H3,(H,20,23)(H2,19,21,22)
InChIKeyFDTDUPQKUJJVDJ-UHFFFAOYSA-N
XLogP1.66
TPSA65.52 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.45
LogP ≤ 51.66
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

1-butyl-2-methyl-3-[(1-phenylcyclopropyl)methyl]guanidine
CID 111149436
N-[3-[[N'-methyl-N-[(1-phenylcyclopropyl)methyl]carbamimidoyl]amino]propyl]benzamide;hydroiodide
CID 111856143
N-[2-[[N'-methyl-N-[(1-phenylcyclopentyl)methyl]carbamimidoyl]amino]ethyl]cyclopropanecarboxamide
CID 111852426
1-ethyl-2-methyl-3-[(1-phenylcyclopropyl)methyl]guanidine;hydroiodide
CID 111855693
1-(2-methoxyethyl)-2-methyl-3-[(1-phenylcyclopropyl)methyl]guanidine;hydroiodide
CID 75532561
N-[2-[[N'-methyl-N-[(1-phenylcyclobutyl)methyl]carbamimidoyl]amino]ethyl]cyclopropanecarboxamide;hydroiodide
CID 111855335
2-methyl-1-[(1-phenylcyclopropyl)methyl]-3-[(4-phenyloxan-4-yl)methyl]guanidine
CID 111855636
2-methyl-N-[4-[[[N'-methyl-N-[(1-phenylcyclobutyl)methyl]carbamimidoyl]amino]methyl]phenyl]propanamide;hydroiodide
CID 111855179
1-[3-(methanesulfonamido)propyl]-2-methyl-3-[(1-phenylcyclopropyl)methyl]guanidine
CID 111855930
1-[(2-fluorophenyl)methyl]-2-methyl-3-[(1-phenylcyclopropyl)methyl]guanidine;hydroiodide
CID 111265852
1-(2-ethoxyethyl)-2-methyl-3-[(1-phenylcyclopropyl)methyl]guanidine;hydroiodide
CID 111855857
1-[2-(diethylamino)ethyl]-2-methyl-3-[(1-phenylcyclopropyl)methyl]guanidine;hydroiodide
CID 111856153

Frequently Asked Questions

What is the IUPAC name of 2-methyl-N-[2-[[N'-methyl-N-[(1-phenylcyclopropyl)methyl]carbamimidoyl]amino]ethyl]propanamide?
The IUPAC name of 2-methyl-N-[2-[[N'-methyl-N-[(1-phenylcyclopropyl)methyl]carbamimidoyl]amino]ethyl]propanamide (CID 111856360) is 2-methyl-N-[2-[[N'-methyl-N-[(1-phenylcyclopropyl)methyl]carbamimidoyl]amino]ethyl]propanamide.
What is the SMILES notation for 2-methyl-N-[2-[[N'-methyl-N-[(1-phenylcyclopropyl)methyl]carbamimidoyl]amino]ethyl]propanamide?
The canonical SMILES for 2-methyl-N-[2-[[N'-methyl-N-[(1-phenylcyclopropyl)methyl]carbamimidoyl]amino]ethyl]propanamide is C/N=C(\NCCNC(=O)C(C)C)NCC1(c2ccccc2)CC1.
What is the InChIKey of 2-methyl-N-[2-[[N'-methyl-N-[(1-phenylcyclopropyl)methyl]carbamimidoyl]amino]ethyl]propanamide?
The InChIKey is FDTDUPQKUJJVDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28N4O/c1-14(2)16(23)20-11-12-21-17(19-3)22-13-18(9-10-18)15-7-5-4-6-8-15/h4-8,14H,9-13H2,1-3H3,(H,20,23)(H2,19,21,22).
What are the key properties of 2-methyl-N-[2-[[N'-methyl-N-[(1-phenylcyclopropyl)methyl]carbamimidoyl]amino]ethyl]propanamide?
2-methyl-N-[2-[[N'-methyl-N-[(1-phenylcyclopropyl)methyl]carbamimidoyl]amino]ethyl]propanamide has a molecular weight of 316.45 g/mol, XLogP of 1.66, 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-[(1-phenylcyclopropyl)methyl]carbamimidoyl]amino]ethyl]propanamide is sourced from PubChem (CID 111856360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).