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

C23H28Cl2N4O3 — CID 10162765

IUPACN-[(1-carbamimidoylpiperidin-4-yl)methyl]-3-[2-(2,4-dichlorophenyl)ethoxy]-4-methoxybenzamide
SMILES[H]/N=C(\N)N1CCC(CNC(=O)c2ccc(OC)c(OCCc3ccc(Cl)cc3Cl)c2)CC1
InChIInChI=1S/C23H28Cl2N4O3/c1-31-20-5-3-17(22(30)28-14-15-6-9-29(10-7-15)23(26)27)12-21(20)32-11-8-16-2-4-18(24)13-19(16)25/h2-5,12-13,15H,6-11,14H2,1H3,(H3,26,27)(H,28,30)
InChIKeyDIBNTRMJSBDGEX-UHFFFAOYSA-N
MW479.41 g/mol
LogP3.96
Rot. Bonds8

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

N-[(1-carbamimidoylpiperidin-4-yl)methyl]-3-[2-(2,4-dichlorophenyl)ethoxy]-4-methoxybenzamide (PubChem CID 10162765) has the molecular formula C23H28Cl2N4O3 and a molecular weight of 479.41 g/mol. Its IUPAC name is N-[(1-carbamimidoylpiperidin-4-yl)methyl]-3-[2-(2,4-dichlorophenyl)ethoxy]-4-methoxybenzamide.

Molecular Properties

Compound NameN-[(1-carbamimidoylpiperidin-4-yl)methyl]-3-[2-(2,4-dichlorophenyl)ethoxy]-4-methoxybenzamide
PubChem CID10162765
Molecular FormulaC23H28Cl2N4O3
Molecular Weight479.41 g/mol
Exact Mass478.15
IUPAC NameN-[(1-carbamimidoylpiperidin-4-yl)methyl]-3-[2-(2,4-dichlorophenyl)ethoxy]-4-methoxybenzamide
SMILES[H]/N=C(\N)N1CCC(CNC(=O)c2ccc(OC)c(OCCc3ccc(Cl)cc3Cl)c2)CC1
InChIInChI=1S/C23H28Cl2N4O3/c1-31-20-5-3-17(22(30)28-14-15-6-9-29(10-7-15)23(26)27)12-21(20)32-11-8-16-2-4-18(24)13-19(16)25/h2-5,12-13,15H,6-11,14H2,1H3,(H3,26,27)(H,28,30)
InChIKeyDIBNTRMJSBDGEX-UHFFFAOYSA-N
XLogP3.96
TPSA100.67 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.41
LogP ≤ 53.96
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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

3-[2-(2,4-dichlorophenyl)ethoxy]-N-{[1-(2-hydroxypyridin-4-yl)piperidin-4-yl]methyl}-4-methoxybenzamide
CID 11214717
3-[2-(2,4-dichlorophenyl)ethoxy]-N-[(1-ethanimidoylpiperidin-4-yl)methyl]-4-methylbenzamide
CID 11236581
N-[(1-carbamimidoylpiperidin-4-yl)methyl]-3-[2-(2,4-dichlorophenyl)ethoxy]-4-methylbenzamide
CID 11351714
3-[2-(2,4-dichlorophenyl)ethoxy]-4-methoxy-N-{[1-(propan-2-yl)piperidin-4-yl]methyl}benzamide
CID 11465752
N-(2,4-dichlorobenzyl)-4-(4-(methylcarbamoyl)phenoxy)piperidine-1-carboxamide
CID 46225163
(2S)-5-carbamimidamido-2-({3-[2-(2,4-dichlorophenyl)ethoxy]-4-methoxyphenyl}formamido)-N,N-diethylpentanamide
CID 11353394
N-{[1-(4-chlorophenyl)piperidin-4-yl]methyl}-3-[2-(2,4-dichlorophenyl)ethoxy]-4-methoxybenzamide
CID 11157065
3-[2-(2,4-dichlorophenyl)ethoxy]-4-methoxy-N-[3-(piperidin-1-yl)propyl]benzamide
CID 11213445
3-[2-(2,4-dichlorophenyl)ethoxy]-4-methoxy-N-[1-(oxan-4-yl)piperidin-4-yl]benzamide
CID 11214337
N-[(1-cyclohexylpiperidin-4-yl)methyl]-3-[2-(2,4-dichlorophenyl)ethoxy]-4-methoxybenzamide
CID 11226153
3-[2-(2,4-dichlorophenyl)ethoxy]-4-methoxy-N-{[1-(piperidin-4-yl)piperidin-4-yl]methyl}benzamide
CID 11226168
3-[2-(2,4-dichlorophenyl)ethoxy]-4-methoxy-N-[(1-phenylpiperidin-4-yl)methyl]benzamide
CID 11260802

Frequently Asked Questions

What is the IUPAC name of N-[(1-carbamimidoylpiperidin-4-yl)methyl]-3-[2-(2,4-dichlorophenyl)ethoxy]-4-methoxybenzamide?
The IUPAC name of N-[(1-carbamimidoylpiperidin-4-yl)methyl]-3-[2-(2,4-dichlorophenyl)ethoxy]-4-methoxybenzamide (CID 10162765) is N-[(1-carbamimidoylpiperidin-4-yl)methyl]-3-[2-(2,4-dichlorophenyl)ethoxy]-4-methoxybenzamide.
What is the SMILES notation for N-[(1-carbamimidoylpiperidin-4-yl)methyl]-3-[2-(2,4-dichlorophenyl)ethoxy]-4-methoxybenzamide?
The canonical SMILES for N-[(1-carbamimidoylpiperidin-4-yl)methyl]-3-[2-(2,4-dichlorophenyl)ethoxy]-4-methoxybenzamide is [H]/N=C(\N)N1CCC(CNC(=O)c2ccc(OC)c(OCCc3ccc(Cl)cc3Cl)c2)CC1.
What is the InChIKey of N-[(1-carbamimidoylpiperidin-4-yl)methyl]-3-[2-(2,4-dichlorophenyl)ethoxy]-4-methoxybenzamide?
The InChIKey is DIBNTRMJSBDGEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28Cl2N4O3/c1-31-20-5-3-17(22(30)28-14-15-6-9-29(10-7-15)23(26)27)12-21(20)32-11-8-16-2-4-18(24)13-19(16)25/h2-5,12-13,15H,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-methoxybenzamide?
N-[(1-carbamimidoylpiperidin-4-yl)methyl]-3-[2-(2,4-dichlorophenyl)ethoxy]-4-methoxybenzamide has a molecular weight of 479.41 g/mol, XLogP of 3.96, 8 rotatable bonds, 3 hydrogen bond donors, and 4 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-methoxybenzamide is sourced from PubChem (CID 10162765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).