ethyl N-[2-[(4-chlorophenyl)methyl-pyridin-2-ylamino]ethyl]-N-[N'-[3-(1H-imidazol-5-yl)propyl]carbamimidoyl]carbamate

C24H30ClN7O2 — CID 70043602

IUPACethyl N-[2-[(4-chlorophenyl)methyl-pyridin-2-ylamino]ethyl]-N-[N'-[3-(1H-imidazol-5-yl)propyl]carbamimidoyl]carbamate
SMILESCCOC(=O)N(CCN(Cc1ccc(Cl)cc1)c1ccccn1)/C(N)=N/CCCc1cnc[nH]1
InChIInChI=1S/C24H30ClN7O2/c1-2-34-24(33)32(23(26)29-13-5-6-21-16-27-18-30-21)15-14-31(22-7-3-4-12-28-22)17-19-8-10-20(25)11-9-19/h3-4,7-12,16,18H,2,5-6,13-15,17H2,1H3,(H2,26,29)(H,27,30)
InChIKeyHBAJFTNGAACHPQ-UHFFFAOYSA-N
MW484.00 g/mol
LogP3.87
Rot. Bonds11

About ethyl N-[2-[(4-chlorophenyl)methyl-pyridin-2-ylamino]ethyl]-N-[N'-[3-(1H-imidazol-5-yl)propyl]carbamimidoyl]carbamate

ethyl N-[2-[(4-chlorophenyl)methyl-pyridin-2-ylamino]ethyl]-N-[N'-[3-(1H-imidazol-5-yl)propyl]carbamimidoyl]carbamate (PubChem CID 70043602) has the molecular formula C24H30ClN7O2 and a molecular weight of 484.00 g/mol. Its IUPAC name is ethyl N-[2-[(4-chlorophenyl)methyl-pyridin-2-ylamino]ethyl]-N-[N'-[3-(1H-imidazol-5-yl)propyl]carbamimidoyl]carbamate.

Molecular Properties

Compound Nameethyl N-[2-[(4-chlorophenyl)methyl-pyridin-2-ylamino]ethyl]-N-[N'-[3-(1H-imidazol-5-yl)propyl]carbamimidoyl]carbamate
PubChem CID70043602
Molecular FormulaC24H30ClN7O2
Molecular Weight484.00 g/mol
Exact Mass483.21
IUPAC Nameethyl N-[2-[(4-chlorophenyl)methyl-pyridin-2-ylamino]ethyl]-N-[N'-[3-(1H-imidazol-5-yl)propyl]carbamimidoyl]carbamate
SMILESCCOC(=O)N(CCN(Cc1ccc(Cl)cc1)c1ccccn1)/C(N)=N/CCCc1cnc[nH]1
InChIInChI=1S/C24H30ClN7O2/c1-2-34-24(33)32(23(26)29-13-5-6-21-16-27-18-30-21)15-14-31(22-7-3-4-12-28-22)17-19-8-10-20(25)11-9-19/h3-4,7-12,16,18H,2,5-6,13-15,17H2,1H3,(H2,26,29)(H,27,30)
InChIKeyHBAJFTNGAACHPQ-UHFFFAOYSA-N
XLogP3.87
TPSA112.73 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.00
LogP ≤ 53.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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'-benzyl-N,N-dimethyl-N'-pyridin-2-ylethane-1,2-diamine;N'-[(4-chlorophenyl)methyl]-N,N-dimethyl-N'-pyridin-2-ylethane-1,2-diamine
CID 70976609
1-[(4-chlorophenyl)methyl]-3-[[4-[2-(1H-imidazol-5-yl)ethyl]phenyl]methyl]-1,3-dimethylurea
CID 23368287
2-[3-[(4-bromophenyl)methyl-pyrimidin-2-ylamino]propyl]-1-[2-(1H-imidazol-5-yl)ethyl]guanidine
CID 54247865
1-[2-(N-benzyl-4-fluoroanilino)ethyl]-2-[3-(1H-imidazol-5-yl)propyl]guanidine;trihydrochloride
CID 70352586
N-(4-chloro-3-pyridin-2-ylphenyl)-4-[N'-[3-(1H-imidazol-5-yl)propyl]carbamimidoyl]benzamide
CID 58614829
3-(1H-imidazol-5-yl)propyl N-[2-(4-chlorophenyl)ethyl]carbamate
CID 73346048
N'-[(4-methoxyphenyl)methyl]-N,N-dimethyl-N'-pyridin-2-ylethane-1,2-diamine;pyrazine-2-carboxamide
CID 69440503
ethyl N-carbamothioyl-N-pyridin-2-ylcarbamate
CID 21464404
2-[benzyl(pyridin-2-yl)amino]-1-(2,4-dichlorophenyl)ethanone
CID 118985422
[acetyloxymethyl(pyridin-2-yl)amino]methyl acetate
CID 143195366
N-benzyl-2-(4-chlorophenyl)-N-pyridin-2-ylacetamide
CID 748517
ethyl 4-(1H-imidazol-5-yl)-2-oxobutanoate
CID 70557338

Frequently Asked Questions

What is the IUPAC name of ethyl N-[2-[(4-chlorophenyl)methyl-pyridin-2-ylamino]ethyl]-N-[N'-[3-(1H-imidazol-5-yl)propyl]carbamimidoyl]carbamate?
The IUPAC name of ethyl N-[2-[(4-chlorophenyl)methyl-pyridin-2-ylamino]ethyl]-N-[N'-[3-(1H-imidazol-5-yl)propyl]carbamimidoyl]carbamate (CID 70043602) is ethyl N-[2-[(4-chlorophenyl)methyl-pyridin-2-ylamino]ethyl]-N-[N'-[3-(1H-imidazol-5-yl)propyl]carbamimidoyl]carbamate.
What is the SMILES notation for ethyl N-[2-[(4-chlorophenyl)methyl-pyridin-2-ylamino]ethyl]-N-[N'-[3-(1H-imidazol-5-yl)propyl]carbamimidoyl]carbamate?
The canonical SMILES for ethyl N-[2-[(4-chlorophenyl)methyl-pyridin-2-ylamino]ethyl]-N-[N'-[3-(1H-imidazol-5-yl)propyl]carbamimidoyl]carbamate is CCOC(=O)N(CCN(Cc1ccc(Cl)cc1)c1ccccn1)/C(N)=N/CCCc1cnc[nH]1.
What is the InChIKey of ethyl N-[2-[(4-chlorophenyl)methyl-pyridin-2-ylamino]ethyl]-N-[N'-[3-(1H-imidazol-5-yl)propyl]carbamimidoyl]carbamate?
The InChIKey is HBAJFTNGAACHPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30ClN7O2/c1-2-34-24(33)32(23(26)29-13-5-6-21-16-27-18-30-21)15-14-31(22-7-3-4-12-28-22)17-19-8-10-20(25)11-9-19/h3-4,7-12,16,18H,2,5-6,13-15,17H2,1H3,(H2,26,29)(H,27,30).
What are the key properties of ethyl N-[2-[(4-chlorophenyl)methyl-pyridin-2-ylamino]ethyl]-N-[N'-[3-(1H-imidazol-5-yl)propyl]carbamimidoyl]carbamate?
ethyl N-[2-[(4-chlorophenyl)methyl-pyridin-2-ylamino]ethyl]-N-[N'-[3-(1H-imidazol-5-yl)propyl]carbamimidoyl]carbamate has a molecular weight of 484.00 g/mol, XLogP of 3.87, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl N-[2-[(4-chlorophenyl)methyl-pyridin-2-ylamino]ethyl]-N-[N'-[3-(1H-imidazol-5-yl)propyl]carbamimidoyl]carbamate is sourced from PubChem (CID 70043602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).