benzyl N-[N'-(4,7-dimethyl-3H-benzimidazol-5-yl)-N-phenylmethoxycarbonylcarbamimidoyl]carbamate;dihydrobromide

C26H27Br2N5O4 — CID 139887051

IUPACbenzyl N-[N'-(4,7-dimethyl-3H-benzimidazol-5-yl)-N-phenylmethoxycarbonylcarbamimidoyl]carbamate;dihydrobromide
SMILESBr.Br.Cc1cc(N=C(NC(=O)OCc2ccccc2)NC(=O)OCc2ccccc2)c(C)c2[nH]cnc12
InChIInChI=1S/C26H25N5O4.2BrH/c1-17-13-21(18(2)23-22(17)27-16-28-23)29-24(30-25(32)34-14-19-9-5-3-6-10-19)31-26(33)35-15-20-11-7-4-8-12-20;;/h3-13,16H,14-15H2,1-2H3,(H,27,28)(H2,29,30,31,32,33);2*1H
InChIKeyQOQXYXRWBYLAII-UHFFFAOYSA-N
MW633.34 g/mol
LogP6.18
Rot. Bonds5

About benzyl N-[N'-(4,7-dimethyl-3H-benzimidazol-5-yl)-N-phenylmethoxycarbonylcarbamimidoyl]carbamate;dihydrobromide

benzyl N-[N'-(4,7-dimethyl-3H-benzimidazol-5-yl)-N-phenylmethoxycarbonylcarbamimidoyl]carbamate;dihydrobromide (PubChem CID 139887051) has the molecular formula C26H27Br2N5O4 and a molecular weight of 633.34 g/mol. Its IUPAC name is benzyl N-[N'-(4,7-dimethyl-3H-benzimidazol-5-yl)-N-phenylmethoxycarbonylcarbamimidoyl]carbamate;dihydrobromide.

Molecular Properties

Compound Namebenzyl N-[N'-(4,7-dimethyl-3H-benzimidazol-5-yl)-N-phenylmethoxycarbonylcarbamimidoyl]carbamate;dihydrobromide
PubChem CID139887051
Molecular FormulaC26H27Br2N5O4
Molecular Weight633.34 g/mol
Exact Mass631.04
IUPAC Namebenzyl N-[N'-(4,7-dimethyl-3H-benzimidazol-5-yl)-N-phenylmethoxycarbonylcarbamimidoyl]carbamate;dihydrobromide
SMILESBr.Br.Cc1cc(N=C(NC(=O)OCc2ccccc2)NC(=O)OCc2ccccc2)c(C)c2[nH]cnc12
InChIInChI=1S/C26H25N5O4.2BrH/c1-17-13-21(18(2)23-22(17)27-16-28-23)29-24(30-25(32)34-14-19-9-5-3-6-10-19)31-26(33)35-15-20-11-7-4-8-12-20;;/h3-13,16H,14-15H2,1-2H3,(H,27,28)(H2,29,30,31,32,33);2*1H
InChIKeyQOQXYXRWBYLAII-UHFFFAOYSA-N
XLogP6.18
TPSA117.70 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500633.34
LogP ≤ 56.18
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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

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benzyl N-[N'-(2-aminoethyl)-N-phenylmethoxycarbonylcarbamimidoyl]carbamate
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benzyl N-(methoxycarbonylamino)carbamate
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benzyl N-(3-methyl-4-pyridinyl)carbamate
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benzyl N-[(Z)-1-phenylprop-1-enyl]carbamate
CID 44603837
benzyl N-[2-(tert-butylamino)-2-oxoacetyl]carbamate
CID 102231478
benzyl N-(2-bromo-5-methylphenyl)carbamate
CID 130581055
benzyl N-(2-ethyl-5-methylphenyl)carbamate
CID 174585145

Frequently Asked Questions

What is the IUPAC name of benzyl N-[N'-(4,7-dimethyl-3H-benzimidazol-5-yl)-N-phenylmethoxycarbonylcarbamimidoyl]carbamate;dihydrobromide?
The IUPAC name of benzyl N-[N'-(4,7-dimethyl-3H-benzimidazol-5-yl)-N-phenylmethoxycarbonylcarbamimidoyl]carbamate;dihydrobromide (CID 139887051) is benzyl N-[N'-(4,7-dimethyl-3H-benzimidazol-5-yl)-N-phenylmethoxycarbonylcarbamimidoyl]carbamate;dihydrobromide.
What is the SMILES notation for benzyl N-[N'-(4,7-dimethyl-3H-benzimidazol-5-yl)-N-phenylmethoxycarbonylcarbamimidoyl]carbamate;dihydrobromide?
The canonical SMILES for benzyl N-[N'-(4,7-dimethyl-3H-benzimidazol-5-yl)-N-phenylmethoxycarbonylcarbamimidoyl]carbamate;dihydrobromide is Br.Br.Cc1cc(N=C(NC(=O)OCc2ccccc2)NC(=O)OCc2ccccc2)c(C)c2[nH]cnc12.
What is the InChIKey of benzyl N-[N'-(4,7-dimethyl-3H-benzimidazol-5-yl)-N-phenylmethoxycarbonylcarbamimidoyl]carbamate;dihydrobromide?
The InChIKey is QOQXYXRWBYLAII-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25N5O4.2BrH/c1-17-13-21(18(2)23-22(17)27-16-28-23)29-24(30-25(32)34-14-19-9-5-3-6-10-19)31-26(33)35-15-20-11-7-4-8-12-20;;/h3-13,16H,14-15H2,1-2H3,(H,27,28)(H2,29,30,31,32,33);2*1H.
What are the key properties of benzyl N-[N'-(4,7-dimethyl-3H-benzimidazol-5-yl)-N-phenylmethoxycarbonylcarbamimidoyl]carbamate;dihydrobromide?
benzyl N-[N'-(4,7-dimethyl-3H-benzimidazol-5-yl)-N-phenylmethoxycarbonylcarbamimidoyl]carbamate;dihydrobromide has a molecular weight of 633.34 g/mol, XLogP of 6.18, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[N'-(4,7-dimethyl-3H-benzimidazol-5-yl)-N-phenylmethoxycarbonylcarbamimidoyl]carbamate;dihydrobromide is sourced from PubChem (CID 139887051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).