2-[[N-[[2-(cyclopropylmethoxy)phenyl]methyl]-N'-methylcarbamimidoyl]amino]-N-(4-fluorophenyl)acetamide

C21H25FN4O2 — CID 111576801

IUPAC2-[[N-[[2-(cyclopropylmethoxy)phenyl]methyl]-N'-methylcarbamimidoyl]amino]-N-(4-fluorophenyl)acetamide
SMILESC/N=C(\NCC(=O)Nc1ccc(F)cc1)NCc1ccccc1OCC1CC1
InChIInChI=1S/C21H25FN4O2/c1-23-21(25-13-20(27)26-18-10-8-17(22)9-11-18)24-12-16-4-2-3-5-19(16)28-14-15-6-7-15/h2-5,8-11,15H,6-7,12-14H2,1H3,(H,26,27)(H2,23,24,25)
InChIKeyGJCHXZHKSBBSBT-UHFFFAOYSA-N
MW384.46 g/mol
LogP2.92
Rot. Bonds8

About 2-[[N-[[2-(cyclopropylmethoxy)phenyl]methyl]-N'-methylcarbamimidoyl]amino]-N-(4-fluorophenyl)acetamide

2-[[N-[[2-(cyclopropylmethoxy)phenyl]methyl]-N'-methylcarbamimidoyl]amino]-N-(4-fluorophenyl)acetamide (PubChem CID 111576801) has the molecular formula C21H25FN4O2 and a molecular weight of 384.46 g/mol. Its IUPAC name is 2-[[N-[[2-(cyclopropylmethoxy)phenyl]methyl]-N'-methylcarbamimidoyl]amino]-N-(4-fluorophenyl)acetamide.

Molecular Properties

Compound Name2-[[N-[[2-(cyclopropylmethoxy)phenyl]methyl]-N'-methylcarbamimidoyl]amino]-N-(4-fluorophenyl)acetamide
PubChem CID111576801
Molecular FormulaC21H25FN4O2
Molecular Weight384.46 g/mol
Exact Mass384.20
IUPAC Name2-[[N-[[2-(cyclopropylmethoxy)phenyl]methyl]-N'-methylcarbamimidoyl]amino]-N-(4-fluorophenyl)acetamide
SMILESC/N=C(\NCC(=O)Nc1ccc(F)cc1)NCc1ccccc1OCC1CC1
InChIInChI=1S/C21H25FN4O2/c1-23-21(25-13-20(27)26-18-10-8-17(22)9-11-18)24-12-16-4-2-3-5-19(16)28-14-15-6-7-15/h2-5,8-11,15H,6-7,12-14H2,1H3,(H,26,27)(H2,23,24,25)
InChIKeyGJCHXZHKSBBSBT-UHFFFAOYSA-N
XLogP2.92
TPSA74.75 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.46
LogP ≤ 52.92
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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-[[N-[[2-(cyclopropylmethoxy)phenyl]methyl]-N'-methylcarbamimidoyl]amino]-N-(3-fluorophenyl)acetamide;hydroiodide
CID 111577902
2-[[N-[[2-(cyclopropylmethoxy)phenyl]methyl]-N'-methylcarbamimidoyl]amino]-N-(3-ethynylphenyl)acetamide;hydroiodide
CID 111577140
1-[[2-(cyclopropylmethoxy)phenyl]methyl]-2-methyl-3-propylguanidine
CID 111577185
2-[[N-[(2-cyclopentyloxy-3-methoxyphenyl)methyl]-N'-methylcarbamimidoyl]amino]-N-(4-fluorophenyl)acetamide
CID 111564175
2-[[N-[(2,5-difluorophenyl)methyl]-N'-methylcarbamimidoyl]amino]-N-(4-fluorophenyl)acetamide
CID 111903449
1-butyl-3-[[2-(cyclopropylmethoxy)phenyl]methyl]-2-methylguanidine
CID 111576783
2-[(N-benzyl-N'-methylcarbamimidoyl)amino]-N-(4-fluorophenyl)acetamide;hydroiodide
CID 110953235
1-[[2-(cyclopropylmethoxy)phenyl]methyl]-2-methyl-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide
CID 111986062
1-[[2-(cyclopropylmethoxy)phenyl]methyl]-3-[4-(2-methoxyethoxy)butyl]-2-methylguanidine
CID 111577749
1-[[2-(cyclopropylmethoxy)phenyl]methyl]-2-methyl-3-(3-methylbutyl)guanidine
CID 111577189
N-cyclopropyl-4-[[N-[[2-(cyclopropylmethoxy)phenyl]methyl]-N'-methylcarbamimidoyl]amino]butanamide;hydroiodide
CID 111576967
1-[[2-(cyclopropylmethoxy)phenyl]methyl]-3-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]-2-methylguanidine
CID 111577211

Frequently Asked Questions

What is the IUPAC name of 2-[[N-[[2-(cyclopropylmethoxy)phenyl]methyl]-N'-methylcarbamimidoyl]amino]-N-(4-fluorophenyl)acetamide?
The IUPAC name of 2-[[N-[[2-(cyclopropylmethoxy)phenyl]methyl]-N'-methylcarbamimidoyl]amino]-N-(4-fluorophenyl)acetamide (CID 111576801) is 2-[[N-[[2-(cyclopropylmethoxy)phenyl]methyl]-N'-methylcarbamimidoyl]amino]-N-(4-fluorophenyl)acetamide.
What is the SMILES notation for 2-[[N-[[2-(cyclopropylmethoxy)phenyl]methyl]-N'-methylcarbamimidoyl]amino]-N-(4-fluorophenyl)acetamide?
The canonical SMILES for 2-[[N-[[2-(cyclopropylmethoxy)phenyl]methyl]-N'-methylcarbamimidoyl]amino]-N-(4-fluorophenyl)acetamide is C/N=C(\NCC(=O)Nc1ccc(F)cc1)NCc1ccccc1OCC1CC1.
What is the InChIKey of 2-[[N-[[2-(cyclopropylmethoxy)phenyl]methyl]-N'-methylcarbamimidoyl]amino]-N-(4-fluorophenyl)acetamide?
The InChIKey is GJCHXZHKSBBSBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25FN4O2/c1-23-21(25-13-20(27)26-18-10-8-17(22)9-11-18)24-12-16-4-2-3-5-19(16)28-14-15-6-7-15/h2-5,8-11,15H,6-7,12-14H2,1H3,(H,26,27)(H2,23,24,25).
What are the key properties of 2-[[N-[[2-(cyclopropylmethoxy)phenyl]methyl]-N'-methylcarbamimidoyl]amino]-N-(4-fluorophenyl)acetamide?
2-[[N-[[2-(cyclopropylmethoxy)phenyl]methyl]-N'-methylcarbamimidoyl]amino]-N-(4-fluorophenyl)acetamide has a molecular weight of 384.46 g/mol, XLogP of 2.92, 8 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[N-[[2-(cyclopropylmethoxy)phenyl]methyl]-N'-methylcarbamimidoyl]amino]-N-(4-fluorophenyl)acetamide is sourced from PubChem (CID 111576801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).