N-[3-[[N-[(2-cyclopentyloxy-3-methoxyphenyl)methyl]-N'-methylcarbamimidoyl]amino]propyl]benzamide

C25H34N4O3 — CID 111564397

IUPACN-[3-[[N-[(2-cyclopentyloxy-3-methoxyphenyl)methyl]-N'-methylcarbamimidoyl]amino]propyl]benzamide
SMILESC/N=C(\NCCCNC(=O)c1ccccc1)NCc1cccc(OC)c1OC1CCCC1
InChIInChI=1S/C25H34N4O3/c1-26-25(28-17-9-16-27-24(30)19-10-4-3-5-11-19)29-18-20-12-8-15-22(31-2)23(20)32-21-13-6-7-14-21/h3-5,8,10-12,15,21H,6-7,9,13-14,16-18H2,1-2H3,(H,27,30)(H2,26,28,29)
InChIKeyHLVISNZCBRHIFU-UHFFFAOYSA-N
MW438.57 g/mol
LogP3.50
Rot. Bonds10

About N-[3-[[N-[(2-cyclopentyloxy-3-methoxyphenyl)methyl]-N'-methylcarbamimidoyl]amino]propyl]benzamide

N-[3-[[N-[(2-cyclopentyloxy-3-methoxyphenyl)methyl]-N'-methylcarbamimidoyl]amino]propyl]benzamide (PubChem CID 111564397) has the molecular formula C25H34N4O3 and a molecular weight of 438.57 g/mol. Its IUPAC name is N-[3-[[N-[(2-cyclopentyloxy-3-methoxyphenyl)methyl]-N'-methylcarbamimidoyl]amino]propyl]benzamide.

Molecular Properties

Compound NameN-[3-[[N-[(2-cyclopentyloxy-3-methoxyphenyl)methyl]-N'-methylcarbamimidoyl]amino]propyl]benzamide
PubChem CID111564397
Molecular FormulaC25H34N4O3
Molecular Weight438.57 g/mol
Exact Mass438.26
IUPAC NameN-[3-[[N-[(2-cyclopentyloxy-3-methoxyphenyl)methyl]-N'-methylcarbamimidoyl]amino]propyl]benzamide
SMILESC/N=C(\NCCCNC(=O)c1ccccc1)NCc1cccc(OC)c1OC1CCCC1
InChIInChI=1S/C25H34N4O3/c1-26-25(28-17-9-16-27-24(30)19-10-4-3-5-11-19)29-18-20-12-8-15-22(31-2)23(20)32-21-13-6-7-14-21/h3-5,8,10-12,15,21H,6-7,9,13-14,16-18H2,1-2H3,(H,27,30)(H2,26,28,29)
InChIKeyHLVISNZCBRHIFU-UHFFFAOYSA-N
XLogP3.50
TPSA83.98 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.57
LogP ≤ 53.50
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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-[(2-cyclopentyloxy-3-methoxyphenyl)methyl]-3-[2-(2-methoxyethoxy)ethyl]-2-methylguanidine;hydroiodide
CID 111564740
1-[(2-cyclopentyloxy-3-methoxyphenyl)methyl]-3-(3-ethoxypropyl)-2-methylguanidine;hydroiodide
CID 111564043
1-[(2-cyclopentyloxy-3-methoxyphenyl)methyl]-2-methyl-3-[4-(2-oxo-1-pyridinyl)butyl]guanidine;hydroiodide
CID 111564738
1-[(2-cyclopentyloxy-3-methoxyphenyl)methyl]-3-[3-(cyclopropylmethoxy)propyl]-2-methylguanidine;hydroiodide
CID 111564784
1-[(2-cyclopentyloxy-3-methoxyphenyl)methyl]-3-[[2-(methoxymethyl)phenyl]methyl]-2-methylguanidine
CID 111564642
1-[(2-cyclopentyloxy-3-methoxyphenyl)methyl]-3-[[2-[(dimethylamino)methyl]phenyl]methyl]-2-methylguanidine;hydroiodide
CID 111564501
1-[(2-cyclopentyloxy-3-methoxyphenyl)methyl]-3-[4-(4-ethylpiperazin-1-yl)butyl]-2-methylguanidine;hydroiodide
CID 111564816
1-[(2-cyclopentyloxy-3-methoxyphenyl)methyl]-3-[2-(ethylsulfonylamino)ethyl]-2-methylguanidine
CID 111564293
1-[(2-cyclopentyloxy-3-methoxyphenyl)methyl]-2-methyl-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide
CID 111985678
1-[(2-cyclopentyloxy-3-methoxyphenyl)methyl]-2-methyl-3-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]guanidine
CID 111564514
1-[(2-cyclopentyloxy-3-methoxyphenyl)methyl]-2-methyl-3-prop-2-ynylguanidine;hydroiodide
CID 111564386
1-[(2-cyclopentyloxy-3-methoxyphenyl)methyl]-3-[2-(furan-2-yl)ethyl]-2-methylguanidine
CID 111564793

Frequently Asked Questions

What is the IUPAC name of N-[3-[[N-[(2-cyclopentyloxy-3-methoxyphenyl)methyl]-N'-methylcarbamimidoyl]amino]propyl]benzamide?
The IUPAC name of N-[3-[[N-[(2-cyclopentyloxy-3-methoxyphenyl)methyl]-N'-methylcarbamimidoyl]amino]propyl]benzamide (CID 111564397) is N-[3-[[N-[(2-cyclopentyloxy-3-methoxyphenyl)methyl]-N'-methylcarbamimidoyl]amino]propyl]benzamide.
What is the SMILES notation for N-[3-[[N-[(2-cyclopentyloxy-3-methoxyphenyl)methyl]-N'-methylcarbamimidoyl]amino]propyl]benzamide?
The canonical SMILES for N-[3-[[N-[(2-cyclopentyloxy-3-methoxyphenyl)methyl]-N'-methylcarbamimidoyl]amino]propyl]benzamide is C/N=C(\NCCCNC(=O)c1ccccc1)NCc1cccc(OC)c1OC1CCCC1.
What is the InChIKey of N-[3-[[N-[(2-cyclopentyloxy-3-methoxyphenyl)methyl]-N'-methylcarbamimidoyl]amino]propyl]benzamide?
The InChIKey is HLVISNZCBRHIFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H34N4O3/c1-26-25(28-17-9-16-27-24(30)19-10-4-3-5-11-19)29-18-20-12-8-15-22(31-2)23(20)32-21-13-6-7-14-21/h3-5,8,10-12,15,21H,6-7,9,13-14,16-18H2,1-2H3,(H,27,30)(H2,26,28,29).
What are the key properties of N-[3-[[N-[(2-cyclopentyloxy-3-methoxyphenyl)methyl]-N'-methylcarbamimidoyl]amino]propyl]benzamide?
N-[3-[[N-[(2-cyclopentyloxy-3-methoxyphenyl)methyl]-N'-methylcarbamimidoyl]amino]propyl]benzamide has a molecular weight of 438.57 g/mol, XLogP of 3.50, 10 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[[N-[(2-cyclopentyloxy-3-methoxyphenyl)methyl]-N'-methylcarbamimidoyl]amino]propyl]benzamide is sourced from PubChem (CID 111564397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).