N-(4-chlorophenyl)-4-[[N-[(2-methoxyphenyl)methyl]-N'-methylcarbamimidoyl]amino]butanamide

C20H25ClN4O2 — CID 111216177

IUPACN-(4-chlorophenyl)-4-[[N-[(2-methoxyphenyl)methyl]-N'-methylcarbamimidoyl]amino]butanamide
SMILESC/N=C(\NCCCC(=O)Nc1ccc(Cl)cc1)NCc1ccccc1OC
InChIInChI=1S/C20H25ClN4O2/c1-22-20(24-14-15-6-3-4-7-18(15)27-2)23-13-5-8-19(26)25-17-11-9-16(21)10-12-17/h3-4,6-7,9-12H,5,8,13-14H2,1-2H3,(H,25,26)(H2,22,23,24)
InChIKeyJCBVPRFRGRTTOO-UHFFFAOYSA-N
MW388.90 g/mol
LogP3.43
Rot. Bonds8

About N-(4-chlorophenyl)-4-[[N-[(2-methoxyphenyl)methyl]-N'-methylcarbamimidoyl]amino]butanamide

N-(4-chlorophenyl)-4-[[N-[(2-methoxyphenyl)methyl]-N'-methylcarbamimidoyl]amino]butanamide (PubChem CID 111216177) has the molecular formula C20H25ClN4O2 and a molecular weight of 388.90 g/mol. Its IUPAC name is N-(4-chlorophenyl)-4-[[N-[(2-methoxyphenyl)methyl]-N'-methylcarbamimidoyl]amino]butanamide.

Molecular Properties

Compound NameN-(4-chlorophenyl)-4-[[N-[(2-methoxyphenyl)methyl]-N'-methylcarbamimidoyl]amino]butanamide
PubChem CID111216177
Molecular FormulaC20H25ClN4O2
Molecular Weight388.90 g/mol
Exact Mass388.17
IUPAC NameN-(4-chlorophenyl)-4-[[N-[(2-methoxyphenyl)methyl]-N'-methylcarbamimidoyl]amino]butanamide
SMILESC/N=C(\NCCCC(=O)Nc1ccc(Cl)cc1)NCc1ccccc1OC
InChIInChI=1S/C20H25ClN4O2/c1-22-20(24-14-15-6-3-4-7-18(15)27-2)23-13-5-8-19(26)25-17-11-9-16(21)10-12-17/h3-4,6-7,9-12H,5,8,13-14H2,1-2H3,(H,25,26)(H2,22,23,24)
InChIKeyJCBVPRFRGRTTOO-UHFFFAOYSA-N
XLogP3.43
TPSA74.75 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.90
LogP ≤ 53.43
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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Frequently Asked Questions

What is the IUPAC name of N-(4-chlorophenyl)-4-[[N-[(2-methoxyphenyl)methyl]-N'-methylcarbamimidoyl]amino]butanamide?
The IUPAC name of N-(4-chlorophenyl)-4-[[N-[(2-methoxyphenyl)methyl]-N'-methylcarbamimidoyl]amino]butanamide (CID 111216177) is N-(4-chlorophenyl)-4-[[N-[(2-methoxyphenyl)methyl]-N'-methylcarbamimidoyl]amino]butanamide.
What is the SMILES notation for N-(4-chlorophenyl)-4-[[N-[(2-methoxyphenyl)methyl]-N'-methylcarbamimidoyl]amino]butanamide?
The canonical SMILES for N-(4-chlorophenyl)-4-[[N-[(2-methoxyphenyl)methyl]-N'-methylcarbamimidoyl]amino]butanamide is C/N=C(\NCCCC(=O)Nc1ccc(Cl)cc1)NCc1ccccc1OC.
What is the InChIKey of N-(4-chlorophenyl)-4-[[N-[(2-methoxyphenyl)methyl]-N'-methylcarbamimidoyl]amino]butanamide?
The InChIKey is JCBVPRFRGRTTOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25ClN4O2/c1-22-20(24-14-15-6-3-4-7-18(15)27-2)23-13-5-8-19(26)25-17-11-9-16(21)10-12-17/h3-4,6-7,9-12H,5,8,13-14H2,1-2H3,(H,25,26)(H2,22,23,24).
What are the key properties of N-(4-chlorophenyl)-4-[[N-[(2-methoxyphenyl)methyl]-N'-methylcarbamimidoyl]amino]butanamide?
N-(4-chlorophenyl)-4-[[N-[(2-methoxyphenyl)methyl]-N'-methylcarbamimidoyl]amino]butanamide has a molecular weight of 388.90 g/mol, XLogP of 3.43, 8 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-chlorophenyl)-4-[[N-[(2-methoxyphenyl)methyl]-N'-methylcarbamimidoyl]amino]butanamide is sourced from PubChem (CID 111216177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).