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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Related Compounds

N-(4-chlorophenyl)-4-[(N'-methyl-N-prop-2-enylcarbamimidoyl)amino]butanamide;hydroiodide
CID 110981118
N-(4-chlorophenyl)-4-[[N-(4-ethoxybutyl)-N'-methylcarbamimidoyl]amino]butanamide
CID 111945195
methyl N-[4-[[[N-[(2-methoxyphenyl)methyl]-N'-methylcarbamimidoyl]amino]methyl]phenyl]carbamate
CID 111216495
N-(4-chlorophenyl)-4-[(N'-methyl-N-propan-2-ylcarbamimidoyl)amino]butanamide;hydroiodide
CID 111124604
N-(4-chlorophenyl)-4-[[N-[2-[3-methoxypropyl(methyl)amino]ethyl]-N'-methylcarbamimidoyl]amino]butanamide
CID 111650446
4-(4-chlorophenyl)-N-[(2-methoxyphenyl)methyl]butanamide
CID 110297627
N-(4-chlorophenyl)-4-[(2-chlorophenyl)methylcarbamoylamino]butanamide
CID 60544636
2-[[N-[2-(2-methoxyphenyl)ethyl]-N'-methylcarbamimidoyl]amino]-N-phenylacetamide
CID 111340087
1-[(2-methoxyphenyl)methyl]-2-methyl-3-prop-2-enylguanidine
CID 110981483
1-[3-(4-methoxyphenoxy)propyl]-3-[(2-methoxyphenyl)methyl]-2-methylguanidine
CID 111217667
N-(4-chlorophenyl)-4-[[N-[(5-ethyl-1,3-thiazol-2-yl)methyl]-N'-methylcarbamimidoyl]amino]butanamide
CID 111534700
N-(4-chlorophenyl)-4-[[N'-methyl-N-(2-methylcyclopropyl)carbamimidoyl]amino]butanamide;hydroiodide
CID 111962458

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).