N-cyclopropyl-4-[[N'-methyl-N-[3-[3-(trifluoromethyl)phenyl]butyl]carbamimidoyl]amino]butanamide

C20H29F3N4O — CID 111711609

IUPACN-cyclopropyl-4-[[N'-methyl-N-[3-[3-(trifluoromethyl)phenyl]butyl]carbamimidoyl]amino]butanamide
SMILESC/N=C(\NCCCC(=O)NC1CC1)NCCC(C)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C20H29F3N4O/c1-14(15-5-3-6-16(13-15)20(21,22)23)10-12-26-19(24-2)25-11-4-7-18(28)27-17-8-9-17/h3,5-6,13-14,17H,4,7-12H2,1-2H3,(H,27,28)(H2,24,25,26)
InChIKeyUMFFVIZIPZQSKL-UHFFFAOYSA-N
MW398.47 g/mol
LogP3.42
Rot. Bonds9

About N-cyclopropyl-4-[[N'-methyl-N-[3-[3-(trifluoromethyl)phenyl]butyl]carbamimidoyl]amino]butanamide

N-cyclopropyl-4-[[N'-methyl-N-[3-[3-(trifluoromethyl)phenyl]butyl]carbamimidoyl]amino]butanamide (PubChem CID 111711609) has the molecular formula C20H29F3N4O and a molecular weight of 398.47 g/mol. Its IUPAC name is N-cyclopropyl-4-[[N'-methyl-N-[3-[3-(trifluoromethyl)phenyl]butyl]carbamimidoyl]amino]butanamide.

Molecular Properties

Compound NameN-cyclopropyl-4-[[N'-methyl-N-[3-[3-(trifluoromethyl)phenyl]butyl]carbamimidoyl]amino]butanamide
PubChem CID111711609
Molecular FormulaC20H29F3N4O
Molecular Weight398.47 g/mol
Exact Mass398.23
IUPAC NameN-cyclopropyl-4-[[N'-methyl-N-[3-[3-(trifluoromethyl)phenyl]butyl]carbamimidoyl]amino]butanamide
SMILESC/N=C(\NCCCC(=O)NC1CC1)NCCC(C)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C20H29F3N4O/c1-14(15-5-3-6-16(13-15)20(21,22)23)10-12-26-19(24-2)25-11-4-7-18(28)27-17-8-9-17/h3,5-6,13-14,17H,4,7-12H2,1-2H3,(H,27,28)(H2,24,25,26)
InChIKeyUMFFVIZIPZQSKL-UHFFFAOYSA-N
XLogP3.42
TPSA65.52 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.47
LogP ≤ 53.42
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

methyl 5-[[N'-methyl-N-[3-[3-(trifluoromethyl)phenyl]butyl]carbamimidoyl]amino]pentanoate;hydroiodide
CID 111711818
3-[[N'-methyl-N-[3-[3-(trifluoromethyl)phenyl]butyl]carbamimidoyl]amino]-N-propylpropanamide;hydroiodide
CID 111711534
N-cyclopropyl-4-[[N-[3-(4-methoxyphenyl)butyl]-N'-methylcarbamimidoyl]amino]butanamide
CID 111640974
2-methyl-1-propan-2-yl-3-[3-[3-(trifluoromethyl)phenyl]butyl]guanidine
CID 111834603
1-[3-[ethyl(methylsulfonyl)amino]propyl]-2-methyl-3-[3-[3-(trifluoromethyl)phenyl]butyl]guanidine
CID 111711707
1-[3-[ethyl(methylsulfonyl)amino]propyl]-2-methyl-3-[3-[3-(trifluoromethyl)phenyl]butyl]guanidine;hydroiodide
CID 111711706
1-[2-(4-ethylpiperazin-1-yl)ethyl]-2-methyl-3-[3-[3-(trifluoromethyl)phenyl]butyl]guanidine
CID 111711515
1-(3-hydroxypropyl)-3-[3-[3-(trifluoromethyl)phenyl]butyl]urea
CID 111542860
N-cyclopropyl-4-[[N'-methyl-N-(2-methyl-2-phenylpropyl)carbamimidoyl]amino]butanamide;hydroiodide
CID 111948240
4-(cyclohexylcarbamoylamino)-N-[1-[3-(trifluoromethyl)phenyl]ethyl]butanamide
CID 16621291
N-cyclopropyl-4-[[N-(3-hydroxy-2-phenylpropyl)-N'-methylcarbamimidoyl]amino]butanamide;hydroiodide
CID 109409976
N-cyclopropyl-4-[[N'-methyl-N-(7-methyloctyl)carbamimidoyl]amino]butanamide
CID 111204664

Frequently Asked Questions

What is the IUPAC name of N-cyclopropyl-4-[[N'-methyl-N-[3-[3-(trifluoromethyl)phenyl]butyl]carbamimidoyl]amino]butanamide?
The IUPAC name of N-cyclopropyl-4-[[N'-methyl-N-[3-[3-(trifluoromethyl)phenyl]butyl]carbamimidoyl]amino]butanamide (CID 111711609) is N-cyclopropyl-4-[[N'-methyl-N-[3-[3-(trifluoromethyl)phenyl]butyl]carbamimidoyl]amino]butanamide.
What is the SMILES notation for N-cyclopropyl-4-[[N'-methyl-N-[3-[3-(trifluoromethyl)phenyl]butyl]carbamimidoyl]amino]butanamide?
The canonical SMILES for N-cyclopropyl-4-[[N'-methyl-N-[3-[3-(trifluoromethyl)phenyl]butyl]carbamimidoyl]amino]butanamide is C/N=C(\NCCCC(=O)NC1CC1)NCCC(C)c1cccc(C(F)(F)F)c1.
What is the InChIKey of N-cyclopropyl-4-[[N'-methyl-N-[3-[3-(trifluoromethyl)phenyl]butyl]carbamimidoyl]amino]butanamide?
The InChIKey is UMFFVIZIPZQSKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29F3N4O/c1-14(15-5-3-6-16(13-15)20(21,22)23)10-12-26-19(24-2)25-11-4-7-18(28)27-17-8-9-17/h3,5-6,13-14,17H,4,7-12H2,1-2H3,(H,27,28)(H2,24,25,26).
What are the key properties of N-cyclopropyl-4-[[N'-methyl-N-[3-[3-(trifluoromethyl)phenyl]butyl]carbamimidoyl]amino]butanamide?
N-cyclopropyl-4-[[N'-methyl-N-[3-[3-(trifluoromethyl)phenyl]butyl]carbamimidoyl]amino]butanamide has a molecular weight of 398.47 g/mol, XLogP of 3.42, 9 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclopropyl-4-[[N'-methyl-N-[3-[3-(trifluoromethyl)phenyl]butyl]carbamimidoyl]amino]butanamide is sourced from PubChem (CID 111711609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).