N-[(1-carbamimidoylpiperidin-4-yl)methyl]-3-[2-(2,4-dichlorophenyl)ethoxy]-4-methylbenzamide

C23H28Cl2N4O2 — CID 11351714

IUPACN-[(1-carbamimidoylpiperidin-4-yl)methyl]-3-[2-(2,4-dichlorophenyl)ethoxy]-4-methylbenzamide
SMILES[H]/N=C(\N)N1CCC(CNC(=O)c2ccc(C)c(OCCc3ccc(Cl)cc3Cl)c2)CC1
InChIInChI=1S/C23H28Cl2N4O2/c1-15-2-3-18(22(30)28-14-16-6-9-29(10-7-16)23(26)27)12-21(15)31-11-8-17-4-5-19(24)13-20(17)25/h2-5,12-13,16H,6-11,14H2,1H3,(H3,26,27)(H,28,30)
InChIKeyZIIZEJMMSHEFJI-UHFFFAOYSA-N
MW463.41 g/mol
LogP4.26
Rot. Bonds7

About N-[(1-carbamimidoylpiperidin-4-yl)methyl]-3-[2-(2,4-dichlorophenyl)ethoxy]-4-methylbenzamide

N-[(1-carbamimidoylpiperidin-4-yl)methyl]-3-[2-(2,4-dichlorophenyl)ethoxy]-4-methylbenzamide (PubChem CID 11351714) has the molecular formula C23H28Cl2N4O2 and a molecular weight of 463.41 g/mol. Its IUPAC name is N-[(1-carbamimidoylpiperidin-4-yl)methyl]-3-[2-(2,4-dichlorophenyl)ethoxy]-4-methylbenzamide.

Molecular Properties

Compound NameN-[(1-carbamimidoylpiperidin-4-yl)methyl]-3-[2-(2,4-dichlorophenyl)ethoxy]-4-methylbenzamide
PubChem CID11351714
Molecular FormulaC23H28Cl2N4O2
Molecular Weight463.41 g/mol
Exact Mass462.16
IUPAC NameN-[(1-carbamimidoylpiperidin-4-yl)methyl]-3-[2-(2,4-dichlorophenyl)ethoxy]-4-methylbenzamide
SMILES[H]/N=C(\N)N1CCC(CNC(=O)c2ccc(C)c(OCCc3ccc(Cl)cc3Cl)c2)CC1
InChIInChI=1S/C23H28Cl2N4O2/c1-15-2-3-18(22(30)28-14-16-6-9-29(10-7-16)23(26)27)12-21(15)31-11-8-17-4-5-19(24)13-20(17)25/h2-5,12-13,16H,6-11,14H2,1H3,(H3,26,27)(H,28,30)
InChIKeyZIIZEJMMSHEFJI-UHFFFAOYSA-N
XLogP4.26
TPSA91.44 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.41
LogP ≤ 54.26
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

N-[(1-carbamimidoylpiperidin-4-yl)methyl]-3-[2-(2,4-dichlorophenyl)ethoxy]-4-methoxybenzamide
CID 10162765
3-[2-(2,4-dichlorophenyl)ethoxy]-N-[(1-ethanimidoylpiperidin-4-yl)methyl]-4-methylbenzamide
CID 11236581
3-[2-(2,4-dichlorophenyl)ethoxy]-4-methoxy-N-{[1-(propan-2-yl)piperidin-4-yl]methyl}benzamide
CID 11465752
3-[2-(2,4-dichlorophenyl)ethoxy]-4-methoxy-N-[3-(piperidin-1-yl)propyl]benzamide
CID 11213445
3-Oxybenzamide 74
CID 15976119
US10844044, Example 183
CID 146455921
N-(2-chlorobenzyl)-3-{[1-(cyclopropylcarbonyl)-4-piperidinyl]oxy}benzamide
CID 24818865
3-(2-amino-2-oxoethoxy)-N-[1-(2,4-dichlorophenyl)ethyl]benzamide
CID 42949112
2,4-dichloro-N-[1-[(3-methoxyphenyl)methyl]piperidin-4-yl]benzamide
CID 137649763
{Amino-[4-({3-[2-(2,4-dichloro-phenyl)-ethoxy]-4-methyl-benzoylamino}-methyl)-piperidin-1-yl]-methylene}-carbamic Acid Benzyl Ester
CID 49823095
2-({1-[2-(4-Chlorophenyl)acetyl]piperidin-4-YL}methoxy)-N-(propan-2-YL)benzamide
CID 50846508
2-({1-[2-(2-Chlorophenyl)acetyl]piperidin-4-YL}methoxy)-N-(propan-2-YL)benzamide
CID 50846541

Frequently Asked Questions

What is the IUPAC name of N-[(1-carbamimidoylpiperidin-4-yl)methyl]-3-[2-(2,4-dichlorophenyl)ethoxy]-4-methylbenzamide?
The IUPAC name of N-[(1-carbamimidoylpiperidin-4-yl)methyl]-3-[2-(2,4-dichlorophenyl)ethoxy]-4-methylbenzamide (CID 11351714) is N-[(1-carbamimidoylpiperidin-4-yl)methyl]-3-[2-(2,4-dichlorophenyl)ethoxy]-4-methylbenzamide.
What is the SMILES notation for N-[(1-carbamimidoylpiperidin-4-yl)methyl]-3-[2-(2,4-dichlorophenyl)ethoxy]-4-methylbenzamide?
The canonical SMILES for N-[(1-carbamimidoylpiperidin-4-yl)methyl]-3-[2-(2,4-dichlorophenyl)ethoxy]-4-methylbenzamide is [H]/N=C(\N)N1CCC(CNC(=O)c2ccc(C)c(OCCc3ccc(Cl)cc3Cl)c2)CC1.
What is the InChIKey of N-[(1-carbamimidoylpiperidin-4-yl)methyl]-3-[2-(2,4-dichlorophenyl)ethoxy]-4-methylbenzamide?
The InChIKey is ZIIZEJMMSHEFJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28Cl2N4O2/c1-15-2-3-18(22(30)28-14-16-6-9-29(10-7-16)23(26)27)12-21(15)31-11-8-17-4-5-19(24)13-20(17)25/h2-5,12-13,16H,6-11,14H2,1H3,(H3,26,27)(H,28,30).
What are the key properties of N-[(1-carbamimidoylpiperidin-4-yl)methyl]-3-[2-(2,4-dichlorophenyl)ethoxy]-4-methylbenzamide?
N-[(1-carbamimidoylpiperidin-4-yl)methyl]-3-[2-(2,4-dichlorophenyl)ethoxy]-4-methylbenzamide has a molecular weight of 463.41 g/mol, XLogP of 4.26, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1-carbamimidoylpiperidin-4-yl)methyl]-3-[2-(2,4-dichlorophenyl)ethoxy]-4-methylbenzamide is sourced from PubChem (CID 11351714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).