N-[2-[[N-[(2-cyclopentyloxy-4-methoxyphenyl)methyl]-N'-methylcarbamimidoyl]amino]ethyl]-2-methylpropanamide

C21H34N4O3 — CID 111989597

IUPACN-[2-[[N-[(2-cyclopentyloxy-4-methoxyphenyl)methyl]-N'-methylcarbamimidoyl]amino]ethyl]-2-methylpropanamide
SMILESC/N=C(\NCCNC(=O)C(C)C)NCc1ccc(OC)cc1OC1CCCC1
InChIInChI=1S/C21H34N4O3/c1-15(2)20(26)23-11-12-24-21(22-3)25-14-16-9-10-18(27-4)13-19(16)28-17-7-5-6-8-17/h9-10,13,15,17H,5-8,11-12,14H2,1-4H3,(H,23,26)(H2,22,24,25)
InChIKeyRWESNIGKDPTEQJ-UHFFFAOYSA-N
MW390.53 g/mol
LogP2.45
Rot. Bonds9

About N-[2-[[N-[(2-cyclopentyloxy-4-methoxyphenyl)methyl]-N'-methylcarbamimidoyl]amino]ethyl]-2-methylpropanamide

N-[2-[[N-[(2-cyclopentyloxy-4-methoxyphenyl)methyl]-N'-methylcarbamimidoyl]amino]ethyl]-2-methylpropanamide (PubChem CID 111989597) has the molecular formula C21H34N4O3 and a molecular weight of 390.53 g/mol. Its IUPAC name is N-[2-[[N-[(2-cyclopentyloxy-4-methoxyphenyl)methyl]-N'-methylcarbamimidoyl]amino]ethyl]-2-methylpropanamide.

Molecular Properties

Compound NameN-[2-[[N-[(2-cyclopentyloxy-4-methoxyphenyl)methyl]-N'-methylcarbamimidoyl]amino]ethyl]-2-methylpropanamide
PubChem CID111989597
Molecular FormulaC21H34N4O3
Molecular Weight390.53 g/mol
Exact Mass390.26
IUPAC NameN-[2-[[N-[(2-cyclopentyloxy-4-methoxyphenyl)methyl]-N'-methylcarbamimidoyl]amino]ethyl]-2-methylpropanamide
SMILESC/N=C(\NCCNC(=O)C(C)C)NCc1ccc(OC)cc1OC1CCCC1
InChIInChI=1S/C21H34N4O3/c1-15(2)20(26)23-11-12-24-21(22-3)25-14-16-9-10-18(27-4)13-19(16)28-17-7-5-6-8-17/h9-10,13,15,17H,5-8,11-12,14H2,1-4H3,(H,23,26)(H2,22,24,25)
InChIKeyRWESNIGKDPTEQJ-UHFFFAOYSA-N
XLogP2.45
TPSA83.98 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.53
LogP ≤ 52.45
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-cyclopentyl-3-[(2-cyclopentyloxy-4-methoxyphenyl)methyl]-2-methylguanidine
CID 111963781
1-(2-cycloheptyloxyethyl)-3-[(2,4-dimethoxyphenyl)methyl]-2-methylguanidine;hydroiodide
CID 111575546
(2S)-2-amino-N-[(2-cyclopentyloxy-4-methoxyphenyl)methyl]-4-methylpentanamide;hydrochloride
CID 119802569
N-[(2-cyclopentyloxy-4-methoxyphenyl)methyl]prop-2-enamide
CID 146107018
1-[(2-cyclobutyloxyphenyl)methyl]-3-[(3-methoxyphenyl)methyl]-2-methylguanidine;hydroiodide
CID 111625977
1-[(2-cyclopentyloxyphenyl)methyl]-3-(2-methoxyethyl)-2-methylguanidine
CID 110939122
1-[(2-cyclopentyloxy-4-methoxyphenyl)methyl]-2-methyl-3-(2-methyl-2-morpholin-4-ylpropyl)guanidine;hydroiodide
CID 111963826
N-[(2-cyclopentyloxy-4-methoxyphenyl)methyl]-4-(methylamino)butanamide;hydrochloride
CID 119802521
N-[2-[[N-[(3-methoxyphenyl)methyl]-N'-methylcarbamimidoyl]amino]ethyl]-2-methylpropanamide
CID 111250057
2-amino-N-[(2-cyclopentyloxy-4-methoxyphenyl)methyl]-2-phenylacetamide;hydrochloride
CID 119334420
1-[(2-cyclopentyloxy-4-methoxyphenyl)methyl]-2-methyl-3-(1-propylpiperidin-4-yl)guanidine;hydroiodide
CID 111963786
1-[(2-cyclopentyloxy-4-methoxyphenyl)methyl]-3-[(3,5-diethyl-1-methylpyrazol-4-yl)methyl]-2-methylguanidine;hydroiodide
CID 109404806

Frequently Asked Questions

What is the IUPAC name of N-[2-[[N-[(2-cyclopentyloxy-4-methoxyphenyl)methyl]-N'-methylcarbamimidoyl]amino]ethyl]-2-methylpropanamide?
The IUPAC name of N-[2-[[N-[(2-cyclopentyloxy-4-methoxyphenyl)methyl]-N'-methylcarbamimidoyl]amino]ethyl]-2-methylpropanamide (CID 111989597) is N-[2-[[N-[(2-cyclopentyloxy-4-methoxyphenyl)methyl]-N'-methylcarbamimidoyl]amino]ethyl]-2-methylpropanamide.
What is the SMILES notation for N-[2-[[N-[(2-cyclopentyloxy-4-methoxyphenyl)methyl]-N'-methylcarbamimidoyl]amino]ethyl]-2-methylpropanamide?
The canonical SMILES for N-[2-[[N-[(2-cyclopentyloxy-4-methoxyphenyl)methyl]-N'-methylcarbamimidoyl]amino]ethyl]-2-methylpropanamide is C/N=C(\NCCNC(=O)C(C)C)NCc1ccc(OC)cc1OC1CCCC1.
What is the InChIKey of N-[2-[[N-[(2-cyclopentyloxy-4-methoxyphenyl)methyl]-N'-methylcarbamimidoyl]amino]ethyl]-2-methylpropanamide?
The InChIKey is RWESNIGKDPTEQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H34N4O3/c1-15(2)20(26)23-11-12-24-21(22-3)25-14-16-9-10-18(27-4)13-19(16)28-17-7-5-6-8-17/h9-10,13,15,17H,5-8,11-12,14H2,1-4H3,(H,23,26)(H2,22,24,25).
What are the key properties of N-[2-[[N-[(2-cyclopentyloxy-4-methoxyphenyl)methyl]-N'-methylcarbamimidoyl]amino]ethyl]-2-methylpropanamide?
N-[2-[[N-[(2-cyclopentyloxy-4-methoxyphenyl)methyl]-N'-methylcarbamimidoyl]amino]ethyl]-2-methylpropanamide has a molecular weight of 390.53 g/mol, XLogP of 2.45, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[N-[(2-cyclopentyloxy-4-methoxyphenyl)methyl]-N'-methylcarbamimidoyl]amino]ethyl]-2-methylpropanamide is sourced from PubChem (CID 111989597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).