tert-butyl N-[4-[[4-(benzimidazol-1-ylmethyl)phenyl]methylcarbamoylamino]butan-2-yl]-N-methylcarbamate

C26H35N5O3 — CID 146146014

IUPACtert-butyl N-[4-[[4-(benzimidazol-1-ylmethyl)phenyl]methylcarbamoylamino]butan-2-yl]-N-methylcarbamate
SMILESCC(CCNC(=O)NCc1ccc(Cn2cnc3ccccc32)cc1)N(C)C(=O)OC(C)(C)C
InChIInChI=1S/C26H35N5O3/c1-19(30(5)25(33)34-26(2,3)4)14-15-27-24(32)28-16-20-10-12-21(13-11-20)17-31-18-29-22-8-6-7-9-23(22)31/h6-13,18-19H,14-17H2,1-5H3,(H2,27,28,32)
InChIKeyKGHDLUXRZWMZJF-UHFFFAOYSA-N
MW465.60 g/mol
LogP4.53
Rot. Bonds8

About tert-butyl N-[4-[[4-(benzimidazol-1-ylmethyl)phenyl]methylcarbamoylamino]butan-2-yl]-N-methylcarbamate

tert-butyl N-[4-[[4-(benzimidazol-1-ylmethyl)phenyl]methylcarbamoylamino]butan-2-yl]-N-methylcarbamate (PubChem CID 146146014) has the molecular formula C26H35N5O3 and a molecular weight of 465.60 g/mol. Its IUPAC name is tert-butyl N-[4-[[4-(benzimidazol-1-ylmethyl)phenyl]methylcarbamoylamino]butan-2-yl]-N-methylcarbamate.

Molecular Properties

Compound Nametert-butyl N-[4-[[4-(benzimidazol-1-ylmethyl)phenyl]methylcarbamoylamino]butan-2-yl]-N-methylcarbamate
PubChem CID146146014
Molecular FormulaC26H35N5O3
Molecular Weight465.60 g/mol
Exact Mass465.27
IUPAC Nametert-butyl N-[4-[[4-(benzimidazol-1-ylmethyl)phenyl]methylcarbamoylamino]butan-2-yl]-N-methylcarbamate
SMILESCC(CCNC(=O)NCc1ccc(Cn2cnc3ccccc32)cc1)N(C)C(=O)OC(C)(C)C
InChIInChI=1S/C26H35N5O3/c1-19(30(5)25(33)34-26(2,3)4)14-15-27-24(32)28-16-20-10-12-21(13-11-20)17-31-18-29-22-8-6-7-9-23(22)31/h6-13,18-19H,14-17H2,1-5H3,(H2,27,28,32)
InChIKeyKGHDLUXRZWMZJF-UHFFFAOYSA-N
XLogP4.53
TPSA88.49 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.60
LogP ≤ 54.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze tert-butyl N-[4-[[4-(benzimidazol-1-ylmethyl)phenyl]methylcarbamoylamino]butan-2-yl]-N-methylcarbamate with MolForge

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Related Compounds

1-[[4-(benzimidazol-1-ylmethyl)phenyl]methyl]-3-butylurea
CID 48915751
tert-butyl N-[2-[[N-[[4-(benzimidazol-1-ylmethyl)phenyl]methyl]-N'-methylcarbamimidoyl]amino]ethyl]carbamate
CID 111884459
1-[[4-(benzimidazol-1-ylmethyl)phenyl]methyl]-3-[2-(2-fluorophenyl)ethyl]urea
CID 60604713
tert-butyl N-[4-[[1-[(4-fluorophenyl)methyl]benzimidazol-2-yl]methylamino]butan-2-yl]-N-methylcarbamate
CID 57110006
3-[[4-(benzimidazol-1-ylmethyl)phenyl]methyl]-1-[(4-methoxyphenyl)methyl]-1-methylurea
CID 48962776
N-[[4-(benzimidazol-1-ylmethyl)phenyl]methyl]-2-imidazol-1-ylpropanamide
CID 49046843
N-[[4-(benzimidazol-1-ylmethyl)phenyl]methyl]ethanamine
CID 62447048
1-[[3-(benzimidazol-1-ylmethyl)phenyl]methyl]-3-(2-hydroxyethyl)urea
CID 110911543
1-[3-(benzimidazol-1-yl)propyl]-3-[[4-(pyrazol-1-ylmethyl)phenyl]methyl]urea
CID 51291154
N-[[4-(benzimidazol-1-ylmethyl)phenyl]methyl]-1-hydroxycyclobutane-1-carboxamide
CID 99777967
1-[3-(benzimidazol-1-yl)propyl]-3-[(3,4-dimethoxyphenyl)methyl]urea
CID 51291145
tert-butyl 3-[[4-(benzimidazol-1-ylmethyl)benzoyl]amino]pyrrolidine-1-carboxylate
CID 69250469

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[4-[[4-(benzimidazol-1-ylmethyl)phenyl]methylcarbamoylamino]butan-2-yl]-N-methylcarbamate?
The IUPAC name of tert-butyl N-[4-[[4-(benzimidazol-1-ylmethyl)phenyl]methylcarbamoylamino]butan-2-yl]-N-methylcarbamate (CID 146146014) is tert-butyl N-[4-[[4-(benzimidazol-1-ylmethyl)phenyl]methylcarbamoylamino]butan-2-yl]-N-methylcarbamate.
What is the SMILES notation for tert-butyl N-[4-[[4-(benzimidazol-1-ylmethyl)phenyl]methylcarbamoylamino]butan-2-yl]-N-methylcarbamate?
The canonical SMILES for tert-butyl N-[4-[[4-(benzimidazol-1-ylmethyl)phenyl]methylcarbamoylamino]butan-2-yl]-N-methylcarbamate is CC(CCNC(=O)NCc1ccc(Cn2cnc3ccccc32)cc1)N(C)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[4-[[4-(benzimidazol-1-ylmethyl)phenyl]methylcarbamoylamino]butan-2-yl]-N-methylcarbamate?
The InChIKey is KGHDLUXRZWMZJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H35N5O3/c1-19(30(5)25(33)34-26(2,3)4)14-15-27-24(32)28-16-20-10-12-21(13-11-20)17-31-18-29-22-8-6-7-9-23(22)31/h6-13,18-19H,14-17H2,1-5H3,(H2,27,28,32).
What are the key properties of tert-butyl N-[4-[[4-(benzimidazol-1-ylmethyl)phenyl]methylcarbamoylamino]butan-2-yl]-N-methylcarbamate?
tert-butyl N-[4-[[4-(benzimidazol-1-ylmethyl)phenyl]methylcarbamoylamino]butan-2-yl]-N-methylcarbamate has a molecular weight of 465.60 g/mol, XLogP of 4.53, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[4-[[4-(benzimidazol-1-ylmethyl)phenyl]methylcarbamoylamino]butan-2-yl]-N-methylcarbamate is sourced from PubChem (CID 146146014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).