N-cyclopropyl-4-[[N-ethyl-N'-[(4-methoxyphenyl)methyl]carbamimidoyl]amino]butanamide

C18H28N4O2 — CID 111182878

IUPACN-cyclopropyl-4-[[N-ethyl-N'-[(4-methoxyphenyl)methyl]carbamimidoyl]amino]butanamide
SMILESCCN/C(=N\Cc1ccc(OC)cc1)NCCCC(=O)NC1CC1
InChIInChI=1S/C18H28N4O2/c1-3-19-18(20-12-4-5-17(23)22-15-8-9-15)21-13-14-6-10-16(24-2)11-7-14/h6-7,10-11,15H,3-5,8-9,12-13H2,1-2H3,(H,22,23)(H2,19,20,21)
InChIKeyCSOYINICNLMTJN-UHFFFAOYSA-N
MW332.45 g/mol
LogP1.81
Rot. Bonds9

About N-cyclopropyl-4-[[N-ethyl-N'-[(4-methoxyphenyl)methyl]carbamimidoyl]amino]butanamide

N-cyclopropyl-4-[[N-ethyl-N'-[(4-methoxyphenyl)methyl]carbamimidoyl]amino]butanamide (PubChem CID 111182878) has the molecular formula C18H28N4O2 and a molecular weight of 332.45 g/mol. Its IUPAC name is N-cyclopropyl-4-[[N-ethyl-N'-[(4-methoxyphenyl)methyl]carbamimidoyl]amino]butanamide.

Molecular Properties

Compound NameN-cyclopropyl-4-[[N-ethyl-N'-[(4-methoxyphenyl)methyl]carbamimidoyl]amino]butanamide
PubChem CID111182878
Molecular FormulaC18H28N4O2
Molecular Weight332.45 g/mol
Exact Mass332.22
IUPAC NameN-cyclopropyl-4-[[N-ethyl-N'-[(4-methoxyphenyl)methyl]carbamimidoyl]amino]butanamide
SMILESCCN/C(=N\Cc1ccc(OC)cc1)NCCCC(=O)NC1CC1
InChIInChI=1S/C18H28N4O2/c1-3-19-18(20-12-4-5-17(23)22-15-8-9-15)21-13-14-6-10-16(24-2)11-7-14/h6-7,10-11,15H,3-5,8-9,12-13H2,1-2H3,(H,22,23)(H2,19,20,21)
InChIKeyCSOYINICNLMTJN-UHFFFAOYSA-N
XLogP1.81
TPSA74.75 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.45
LogP ≤ 51.81
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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-cyclopropyl-3-ethyl-2-[(4-methoxyphenyl)methyl]guanidine
CID 110988618
N-cyclopropyl-2-[[N-(3-ethoxypropyl)-N'-[(4-methoxyphenyl)methyl]carbamimidoyl]amino]acetamide
CID 110913899
N-cyclopropyl-4-[[N-ethyl-N'-[(3,4,5-trimethoxyphenyl)methyl]carbamimidoyl]amino]butanamide;hydroiodide
CID 111376381
N-cyclopentyl-3-[[N-(3-ethoxypropyl)-N'-[(4-methoxyphenyl)methyl]carbamimidoyl]amino]propanamide;hydroiodide
CID 110926632
ethyl 4-[[N-ethyl-N'-[(4-methoxyphenyl)methyl]carbamimidoyl]amino]butanoate;hydroiodide
CID 111183903
N-cyclohexyl-3-[[ethylamino-[2-(4-methoxyphenyl)ethylamino]methylidene]amino]propanamide
CID 111170018
N-[2-[[N-ethyl-N'-[(4-methoxyphenyl)methyl]carbamimidoyl]amino]ethyl]cyclopropanecarboxamide;hydroiodide
CID 111181274
1-ethyl-2-[(4-methoxyphenyl)methyl]-3-[3-(4-methoxyphenyl)propyl]guanidine
CID 111183150
N-cyclohexyl-3-[[ethylamino-[2-(4-methoxyphenyl)ethylamino]methylidene]amino]propanamide;hydroiodide
CID 111170017
3-[[N-ethyl-N'-[(4-methoxyphenyl)methyl]carbamimidoyl]amino]-N-propylpropanamide
CID 111181865
N-cyclopropyl-4-[[N-ethyl-N'-[(2-methylphenyl)methyl]carbamimidoyl]amino]butanamide
CID 111359240
1-(3-ethoxypropyl)-3-ethyl-2-[(4-methoxyphenyl)methyl]guanidine
CID 110928223

Frequently Asked Questions

What is the IUPAC name of N-cyclopropyl-4-[[N-ethyl-N'-[(4-methoxyphenyl)methyl]carbamimidoyl]amino]butanamide?
The IUPAC name of N-cyclopropyl-4-[[N-ethyl-N'-[(4-methoxyphenyl)methyl]carbamimidoyl]amino]butanamide (CID 111182878) is N-cyclopropyl-4-[[N-ethyl-N'-[(4-methoxyphenyl)methyl]carbamimidoyl]amino]butanamide.
What is the SMILES notation for N-cyclopropyl-4-[[N-ethyl-N'-[(4-methoxyphenyl)methyl]carbamimidoyl]amino]butanamide?
The canonical SMILES for N-cyclopropyl-4-[[N-ethyl-N'-[(4-methoxyphenyl)methyl]carbamimidoyl]amino]butanamide is CCN/C(=N\Cc1ccc(OC)cc1)NCCCC(=O)NC1CC1.
What is the InChIKey of N-cyclopropyl-4-[[N-ethyl-N'-[(4-methoxyphenyl)methyl]carbamimidoyl]amino]butanamide?
The InChIKey is CSOYINICNLMTJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28N4O2/c1-3-19-18(20-12-4-5-17(23)22-15-8-9-15)21-13-14-6-10-16(24-2)11-7-14/h6-7,10-11,15H,3-5,8-9,12-13H2,1-2H3,(H,22,23)(H2,19,20,21).
What are the key properties of N-cyclopropyl-4-[[N-ethyl-N'-[(4-methoxyphenyl)methyl]carbamimidoyl]amino]butanamide?
N-cyclopropyl-4-[[N-ethyl-N'-[(4-methoxyphenyl)methyl]carbamimidoyl]amino]butanamide has a molecular weight of 332.45 g/mol, XLogP of 1.81, 9 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclopropyl-4-[[N-ethyl-N'-[(4-methoxyphenyl)methyl]carbamimidoyl]amino]butanamide is sourced from PubChem (CID 111182878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).