benzyl 2-[[5-(piperazin-4-ium-1-carbonyl)-1H-imidazole-4-carbonyl]amino]acetate chloride

C18H22ClN5O4 — CID 24892502

IUPACbenzyl 2-[[5-(piperazin-4-ium-1-carbonyl)-1H-imidazole-4-carbonyl]amino]acetate chloride
SMILESO=C(CNC(=O)c1nc[nH]c1C(=O)N1CC[NH2+]CC1)OCc1ccccc1.[Cl-]
InChIInChI=1S/C18H21N5O4.ClH/c24-14(27-11-13-4-2-1-3-5-13)10-20-17(25)15-16(22-12-21-15)18(26)23-8-6-19-7-9-23;/h1-5,12,19H,6-11H2,(H,20,25)(H,21,22);1H
InChIKeyAFYDXXUXSIFBDI-UHFFFAOYSA-N
MW407.86 g/mol
LogP-4.09
Rot. Bonds6

About benzyl 2-[[5-(piperazin-4-ium-1-carbonyl)-1H-imidazole-4-carbonyl]amino]acetate chloride

benzyl 2-[[5-(piperazin-4-ium-1-carbonyl)-1H-imidazole-4-carbonyl]amino]acetate chloride (PubChem CID 24892502) has the molecular formula C18H22ClN5O4 and a molecular weight of 407.86 g/mol. Its IUPAC name is benzyl 2-[[5-(piperazin-4-ium-1-carbonyl)-1H-imidazole-4-carbonyl]amino]acetate chloride.

Molecular Properties

Compound Namebenzyl 2-[[5-(piperazin-4-ium-1-carbonyl)-1H-imidazole-4-carbonyl]amino]acetate chloride
PubChem CID24892502
Molecular FormulaC18H22ClN5O4
Molecular Weight407.86 g/mol
Exact Mass407.14
IUPAC Namebenzyl 2-[[5-(piperazin-4-ium-1-carbonyl)-1H-imidazole-4-carbonyl]amino]acetate chloride
SMILESO=C(CNC(=O)c1nc[nH]c1C(=O)N1CC[NH2+]CC1)OCc1ccccc1.[Cl-]
InChIInChI=1S/C18H21N5O4.ClH/c24-14(27-11-13-4-2-1-3-5-13)10-20-17(25)15-16(22-12-21-15)18(26)23-8-6-19-7-9-23;/h1-5,12,19H,6-11H2,(H,20,25)(H,21,22);1H
InChIKeyAFYDXXUXSIFBDI-UHFFFAOYSA-N
XLogP-4.09
TPSA121.00 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.86
LogP ≤ 5-4.09
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

Ilp-IV-15
CID 16746610
(phenylmethyl) (2S)-2-[[5-(3,4-dihydro-1H-isoquinolin-2-ylcarbonyl)-1H-imidazol-4-yl]carbonylamino]-4-methyl-pentanoate
CID 16746565
Ilp-III-3
CID 24793486
N-[(Phenylmethoxy)carbonyl]-L-valine 2-[(2-amino-1,6-dihydro-6-oxo-9H-purin-9-yl)methoxy]ethyl ester
CID 135467921
(2S)-2-[[4-[[(1S)-2-tert-butoxy-2-keto-1-methyl-ethyl]carbamoyl]-1H-imidazole-5-carbonyl]amino]-4-methyl-valeric acid benzyl ester
CID 16746570
Ilp-IV-38
CID 16746594
Ilp-II-109
CID 24793387
Ilp-II-60
CID 16196393
Ilp-II-3
CID 16196394
tert-butyl (2S)-3-phenyl-2-[[4-[[(1R)-1-phenylethyl]carbamoyl]-1H-imidazole-5-carbonyl]amino]propanoate
CID 16196399
(2S)-4-methyl-2-[[oxo-[5-[oxo-[(phenylmethyl)amino]methyl]-1H-imidazol-4-yl]methyl]amino]pentanoic acid tert-butyl ester
CID 16196401
Ilp-II-71
CID 16196404

Frequently Asked Questions

What is the IUPAC name of benzyl 2-[[5-(piperazin-4-ium-1-carbonyl)-1H-imidazole-4-carbonyl]amino]acetate chloride?
The IUPAC name of benzyl 2-[[5-(piperazin-4-ium-1-carbonyl)-1H-imidazole-4-carbonyl]amino]acetate chloride (CID 24892502) is benzyl 2-[[5-(piperazin-4-ium-1-carbonyl)-1H-imidazole-4-carbonyl]amino]acetate chloride.
What is the SMILES notation for benzyl 2-[[5-(piperazin-4-ium-1-carbonyl)-1H-imidazole-4-carbonyl]amino]acetate chloride?
The canonical SMILES for benzyl 2-[[5-(piperazin-4-ium-1-carbonyl)-1H-imidazole-4-carbonyl]amino]acetate chloride is O=C(CNC(=O)c1nc[nH]c1C(=O)N1CC[NH2+]CC1)OCc1ccccc1.[Cl-].
What is the InChIKey of benzyl 2-[[5-(piperazin-4-ium-1-carbonyl)-1H-imidazole-4-carbonyl]amino]acetate chloride?
The InChIKey is AFYDXXUXSIFBDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N5O4.ClH/c24-14(27-11-13-4-2-1-3-5-13)10-20-17(25)15-16(22-12-21-15)18(26)23-8-6-19-7-9-23;/h1-5,12,19H,6-11H2,(H,20,25)(H,21,22);1H.
What are the key properties of benzyl 2-[[5-(piperazin-4-ium-1-carbonyl)-1H-imidazole-4-carbonyl]amino]acetate chloride?
benzyl 2-[[5-(piperazin-4-ium-1-carbonyl)-1H-imidazole-4-carbonyl]amino]acetate chloride has a molecular weight of 407.86 g/mol, XLogP of -4.09, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 2-[[5-(piperazin-4-ium-1-carbonyl)-1H-imidazole-4-carbonyl]amino]acetate chloride is sourced from PubChem (CID 24892502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).