4-[4-[N'-(1-chloroethyl)carbamimidoyl]-5-methylimidazol-1-yl]butyl N-[[4-(2-fluoropropan-2-yl)phenyl]methyl]carbamate

C22H31ClFN5O2 — CID 174111986

IUPAC4-[4-[N'-(1-chloroethyl)carbamimidoyl]-5-methylimidazol-1-yl]butyl N-[[4-(2-fluoropropan-2-yl)phenyl]methyl]carbamate
SMILESCc1c(C(N)=NC(C)Cl)ncn1CCCCOC(=O)NCc1ccc(C(C)(C)F)cc1
InChIInChI=1S/C22H31ClFN5O2/c1-15-19(20(25)28-16(2)23)27-14-29(15)11-5-6-12-31-21(30)26-13-17-7-9-18(10-8-17)22(3,4)24/h7-10,14,16H,5-6,11-13H2,1-4H3,(H2,25,28)(H,26,30)
InChIKeyZDRZJGFEXGXNTL-UHFFFAOYSA-N
MW451.97 g/mol
LogP4.39
Rot. Bonds10

About 4-[4-[N'-(1-chloroethyl)carbamimidoyl]-5-methylimidazol-1-yl]butyl N-[[4-(2-fluoropropan-2-yl)phenyl]methyl]carbamate

4-[4-[N'-(1-chloroethyl)carbamimidoyl]-5-methylimidazol-1-yl]butyl N-[[4-(2-fluoropropan-2-yl)phenyl]methyl]carbamate (PubChem CID 174111986) has the molecular formula C22H31ClFN5O2 and a molecular weight of 451.97 g/mol. Its IUPAC name is 4-[4-[N'-(1-chloroethyl)carbamimidoyl]-5-methylimidazol-1-yl]butyl N-[[4-(2-fluoropropan-2-yl)phenyl]methyl]carbamate.

Molecular Properties

Compound Name4-[4-[N'-(1-chloroethyl)carbamimidoyl]-5-methylimidazol-1-yl]butyl N-[[4-(2-fluoropropan-2-yl)phenyl]methyl]carbamate
PubChem CID174111986
Molecular FormulaC22H31ClFN5O2
Molecular Weight451.97 g/mol
Exact Mass451.22
IUPAC Name4-[4-[N'-(1-chloroethyl)carbamimidoyl]-5-methylimidazol-1-yl]butyl N-[[4-(2-fluoropropan-2-yl)phenyl]methyl]carbamate
SMILESCc1c(C(N)=NC(C)Cl)ncn1CCCCOC(=O)NCc1ccc(C(C)(C)F)cc1
InChIInChI=1S/C22H31ClFN5O2/c1-15-19(20(25)28-16(2)23)27-14-29(15)11-5-6-12-31-21(30)26-13-17-7-9-18(10-8-17)22(3,4)24/h7-10,14,16H,5-6,11-13H2,1-4H3,(H2,25,28)(H,26,30)
InChIKeyZDRZJGFEXGXNTL-UHFFFAOYSA-N
XLogP4.39
TPSA94.53 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.97
LogP ≤ 54.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Related Compounds

4-(6-amino-2-chloropurin-9-yl)butyl N-[[4-(2-fluoropropan-2-yl)phenyl]methyl]carbamate
CID 170198156
4-(6-amino-2-propan-2-yloxypurin-9-yl)butyl N-[[4-[(4-chlorophenyl)methylsulfamoyl]phenyl]methyl]carbamate
CID 138611466
N-[(4-tert-butylphenyl)methyl]-4-chloro-5-(1,1-difluoroethyl)-1-methylpyrazole-3-carboxamide
CID 24865553
4-(6-amino-2-fluoropurin-9-yl)butyl N-[[2-chloro-3-methyl-6-(trifluoromethyl)phenyl]methyl]carbamate
CID 170198231
2,2,2-trifluoroethyl N-[[4-(trifluoromethyl)phenyl]methyl]carbamate
CID 61382588
4-(6-amino-2-propoxypurin-9-yl)butyl N-[[4-[(4-methylphenyl)methylsulfamoyl]phenyl]methyl]carbamate
CID 138610861
4-(6-amino-2-chloropurin-9-yl)butyl N-[[4-(cyclopropylsulfonylamino)phenyl]methyl]carbamate
CID 138609662
4-[6-amino-2-[(Z)-prop-1-enyl]purin-9-yl]butyl N-[[4-[(4-methylphenyl)methylsulfamoyl]phenyl]methyl]carbamate
CID 138611646
4-(4-amino-6-pyrrolidin-1-yl-8H-imidazo[4,5-e][1,3]diazepin-1-yl)butyl N-[[3-(1-fluoroethyl)phenyl]methyl]carbamate
CID 170201561
butyl N-[(4-hydroxyphenyl)methyl]carbamate
CID 67634230
2,2,2-trifluoroethyl N-[(4-propan-2-ylphenyl)methyl]carbamate
CID 61382490
4-(2-chloro-6-methylpurin-9-yl)butyl N-[(2-phenylimidazo[1,2-a]pyridin-6-yl)methyl]carbamate
CID 158847938

Frequently Asked Questions

What is the IUPAC name of 4-[4-[N'-(1-chloroethyl)carbamimidoyl]-5-methylimidazol-1-yl]butyl N-[[4-(2-fluoropropan-2-yl)phenyl]methyl]carbamate?
The IUPAC name of 4-[4-[N'-(1-chloroethyl)carbamimidoyl]-5-methylimidazol-1-yl]butyl N-[[4-(2-fluoropropan-2-yl)phenyl]methyl]carbamate (CID 174111986) is 4-[4-[N'-(1-chloroethyl)carbamimidoyl]-5-methylimidazol-1-yl]butyl N-[[4-(2-fluoropropan-2-yl)phenyl]methyl]carbamate.
What is the SMILES notation for 4-[4-[N'-(1-chloroethyl)carbamimidoyl]-5-methylimidazol-1-yl]butyl N-[[4-(2-fluoropropan-2-yl)phenyl]methyl]carbamate?
The canonical SMILES for 4-[4-[N'-(1-chloroethyl)carbamimidoyl]-5-methylimidazol-1-yl]butyl N-[[4-(2-fluoropropan-2-yl)phenyl]methyl]carbamate is Cc1c(C(N)=NC(C)Cl)ncn1CCCCOC(=O)NCc1ccc(C(C)(C)F)cc1.
What is the InChIKey of 4-[4-[N'-(1-chloroethyl)carbamimidoyl]-5-methylimidazol-1-yl]butyl N-[[4-(2-fluoropropan-2-yl)phenyl]methyl]carbamate?
The InChIKey is ZDRZJGFEXGXNTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31ClFN5O2/c1-15-19(20(25)28-16(2)23)27-14-29(15)11-5-6-12-31-21(30)26-13-17-7-9-18(10-8-17)22(3,4)24/h7-10,14,16H,5-6,11-13H2,1-4H3,(H2,25,28)(H,26,30).
What are the key properties of 4-[4-[N'-(1-chloroethyl)carbamimidoyl]-5-methylimidazol-1-yl]butyl N-[[4-(2-fluoropropan-2-yl)phenyl]methyl]carbamate?
4-[4-[N'-(1-chloroethyl)carbamimidoyl]-5-methylimidazol-1-yl]butyl N-[[4-(2-fluoropropan-2-yl)phenyl]methyl]carbamate has a molecular weight of 451.97 g/mol, XLogP of 4.39, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[N'-(1-chloroethyl)carbamimidoyl]-5-methylimidazol-1-yl]butyl N-[[4-(2-fluoropropan-2-yl)phenyl]methyl]carbamate is sourced from PubChem (CID 174111986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).