ethyl 5-[[5-carbamoyl-4-[(4-propylbenzoyl)amino]-1H-imidazol-2-yl]methyl]furan-2-carboxylate;4-propylbenzoyl chloride

C32H35ClN4O6 — CID 157480216

IUPACethyl 5-[[5-carbamoyl-4-[(4-propylbenzoyl)amino]-1H-imidazol-2-yl]methyl]furan-2-carboxylate;4-propylbenzoyl chloride
SMILESCCCc1ccc(C(=O)Cl)cc1.CCCc1ccc(C(=O)Nc2nc(Cc3ccc(C(=O)OCC)o3)[nH]c2C(N)=O)cc1
InChIInChI=1S/C22H24N4O5.C10H11ClO/c1-3-5-13-6-8-14(9-7-13)21(28)26-20-18(19(23)27)24-17(25-20)12-15-10-11-16(31-15)22(29)30-4-2;1-2-3-8-4-6-9(7-5-8)10(11)12/h6-11H,3-5,12H2,1-2H3,(H2,23,27)(H,24,25)(H,26,28);4-7H,2-3H2,1H3
InChIKeyBWBOXNVVFWTOKT-UHFFFAOYSA-N
MW607.11 g/mol
LogP6.09
Rot. Bonds12

About ethyl 5-[[5-carbamoyl-4-[(4-propylbenzoyl)amino]-1H-imidazol-2-yl]methyl]furan-2-carboxylate;4-propylbenzoyl chloride

ethyl 5-[[5-carbamoyl-4-[(4-propylbenzoyl)amino]-1H-imidazol-2-yl]methyl]furan-2-carboxylate;4-propylbenzoyl chloride (PubChem CID 157480216) has the molecular formula C32H35ClN4O6 and a molecular weight of 607.11 g/mol. Its IUPAC name is ethyl 5-[[5-carbamoyl-4-[(4-propylbenzoyl)amino]-1H-imidazol-2-yl]methyl]furan-2-carboxylate;4-propylbenzoyl chloride.

Molecular Properties

Compound Nameethyl 5-[[5-carbamoyl-4-[(4-propylbenzoyl)amino]-1H-imidazol-2-yl]methyl]furan-2-carboxylate;4-propylbenzoyl chloride
PubChem CID157480216
Molecular FormulaC32H35ClN4O6
Molecular Weight607.11 g/mol
Exact Mass606.22
IUPAC Nameethyl 5-[[5-carbamoyl-4-[(4-propylbenzoyl)amino]-1H-imidazol-2-yl]methyl]furan-2-carboxylate;4-propylbenzoyl chloride
SMILESCCCc1ccc(C(=O)Cl)cc1.CCCc1ccc(C(=O)Nc2nc(Cc3ccc(C(=O)OCC)o3)[nH]c2C(N)=O)cc1
InChIInChI=1S/C22H24N4O5.C10H11ClO/c1-3-5-13-6-8-14(9-7-13)21(28)26-20-18(19(23)27)24-17(25-20)12-15-10-11-16(31-15)22(29)30-4-2;1-2-3-8-4-6-9(7-5-8)10(11)12/h6-11H,3-5,12H2,1-2H3,(H2,23,27)(H,24,25)(H,26,28);4-7H,2-3H2,1H3
InChIKeyBWBOXNVVFWTOKT-UHFFFAOYSA-N
XLogP6.09
TPSA157.38 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500607.11
LogP ≤ 56.09
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze ethyl 5-[[5-carbamoyl-4-[(4-propylbenzoyl)amino]-1H-imidazol-2-yl]methyl]furan-2-carboxylate;4-propylbenzoyl chloride with MolForge

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Related Compounds

5-[[4-[(4-tert-butylbenzoyl)amino]-5-carbamoyl-1H-imidazol-2-yl]methyl]furan-2-carboxylic acid
CID 15940212
2-methyl-4-[(4-propylbenzoyl)amino]-1H-imidazole-5-carboxamide
CID 70997031
2-[[4-[(5-methyl-1,3-thiazol-2-yl)carbamoyl]phenyl]methyl]-4-[[4-(trifluoromethyl)phenyl]carbamoylamino]-1H-imidazole-5-carboxamide
CID 59508437
2-[4-[[5-carbamoyl-4-[[3-(methylcarbamoyl)phenyl]carbamoylamino]-1H-imidazol-2-yl]methyl]phenoxy]acetic acid
CID 59508458
ethyl 5-(2,2-dimethylpropyl)furan-2-carboxylate
CID 59637083
ethyl 5-[[(6-chloropyrazin-2-yl)amino]methyl]furan-2-carboxylate
CID 10379013
ethyl 5-prop-2-enylfuran-2-carboxylate
CID 15418368
methyl 4-[[5-[(4-ethylphenyl)methyl]-1,3,4-oxadiazol-2-yl]carbamoyl]benzoate
CID 43973752
ethyl 5-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]furan-2-carboxylate
CID 740366
methyl 4-[[5-[(4-methylphenyl)methyl]-1,3,4-oxadiazol-2-yl]carbamoyl]benzoate
CID 43973208
ethyl 2-[[5-[(2,3,4,5,6-pentamethylphenyl)methyl]furan-2-carbonyl]amino]-1,3-benzothiazole-6-carboxylate
CID 21046384
N-[3-(aminomethyl)pentan-3-yl]-4-propylbenzamide;hydrochloride
CID 119571299

Frequently Asked Questions

What is the IUPAC name of ethyl 5-[[5-carbamoyl-4-[(4-propylbenzoyl)amino]-1H-imidazol-2-yl]methyl]furan-2-carboxylate;4-propylbenzoyl chloride?
The IUPAC name of ethyl 5-[[5-carbamoyl-4-[(4-propylbenzoyl)amino]-1H-imidazol-2-yl]methyl]furan-2-carboxylate;4-propylbenzoyl chloride (CID 157480216) is ethyl 5-[[5-carbamoyl-4-[(4-propylbenzoyl)amino]-1H-imidazol-2-yl]methyl]furan-2-carboxylate;4-propylbenzoyl chloride.
What is the SMILES notation for ethyl 5-[[5-carbamoyl-4-[(4-propylbenzoyl)amino]-1H-imidazol-2-yl]methyl]furan-2-carboxylate;4-propylbenzoyl chloride?
The canonical SMILES for ethyl 5-[[5-carbamoyl-4-[(4-propylbenzoyl)amino]-1H-imidazol-2-yl]methyl]furan-2-carboxylate;4-propylbenzoyl chloride is CCCc1ccc(C(=O)Cl)cc1.CCCc1ccc(C(=O)Nc2nc(Cc3ccc(C(=O)OCC)o3)[nH]c2C(N)=O)cc1.
What is the InChIKey of ethyl 5-[[5-carbamoyl-4-[(4-propylbenzoyl)amino]-1H-imidazol-2-yl]methyl]furan-2-carboxylate;4-propylbenzoyl chloride?
The InChIKey is BWBOXNVVFWTOKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N4O5.C10H11ClO/c1-3-5-13-6-8-14(9-7-13)21(28)26-20-18(19(23)27)24-17(25-20)12-15-10-11-16(31-15)22(29)30-4-2;1-2-3-8-4-6-9(7-5-8)10(11)12/h6-11H,3-5,12H2,1-2H3,(H2,23,27)(H,24,25)(H,26,28);4-7H,2-3H2,1H3.
What are the key properties of ethyl 5-[[5-carbamoyl-4-[(4-propylbenzoyl)amino]-1H-imidazol-2-yl]methyl]furan-2-carboxylate;4-propylbenzoyl chloride?
ethyl 5-[[5-carbamoyl-4-[(4-propylbenzoyl)amino]-1H-imidazol-2-yl]methyl]furan-2-carboxylate;4-propylbenzoyl chloride has a molecular weight of 607.11 g/mol, XLogP of 6.09, 12 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-[[5-carbamoyl-4-[(4-propylbenzoyl)amino]-1H-imidazol-2-yl]methyl]furan-2-carboxylate;4-propylbenzoyl chloride is sourced from PubChem (CID 157480216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).