tert-butyl N-[1-[1-butyl-6-[3-(diethylamino)propoxy]benzimidazol-2-yl]-2-(3-phenylmethoxyphenyl)ethyl]carbamate

C38H52N4O4 — CID 10282752

IUPACtert-butyl N-[1-[1-butyl-6-[3-(diethylamino)propoxy]benzimidazol-2-yl]-2-(3-phenylmethoxyphenyl)ethyl]carbamate
SMILESCCCCn1c(C(Cc2cccc(OCc3ccccc3)c2)NC(=O)OC(C)(C)C)nc2ccc(OCCCN(CC)CC)cc21
InChIInChI=1S/C38H52N4O4/c1-7-10-23-42-35-27-32(44-24-15-22-41(8-2)9-3)20-21-33(35)39-36(42)34(40-37(43)46-38(4,5)6)26-30-18-14-19-31(25-30)45-28-29-16-12-11-13-17-29/h11-14,16-21,25,27,34H,7-10,15,22-24,26,28H2,1-6H3,(H,40,43)
InChIKeyWESWZIVXCOPGRB-UHFFFAOYSA-N
MW628.86 g/mol
LogP8.33
Rot. Bonds17

About tert-butyl N-[1-[1-butyl-6-[3-(diethylamino)propoxy]benzimidazol-2-yl]-2-(3-phenylmethoxyphenyl)ethyl]carbamate

tert-butyl N-[1-[1-butyl-6-[3-(diethylamino)propoxy]benzimidazol-2-yl]-2-(3-phenylmethoxyphenyl)ethyl]carbamate (PubChem CID 10282752) has the molecular formula C38H52N4O4 and a molecular weight of 628.86 g/mol. Its IUPAC name is tert-butyl N-[1-[1-butyl-6-[3-(diethylamino)propoxy]benzimidazol-2-yl]-2-(3-phenylmethoxyphenyl)ethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-[1-butyl-6-[3-(diethylamino)propoxy]benzimidazol-2-yl]-2-(3-phenylmethoxyphenyl)ethyl]carbamate
PubChem CID10282752
Molecular FormulaC38H52N4O4
Molecular Weight628.86 g/mol
Exact Mass628.40
IUPAC Nametert-butyl N-[1-[1-butyl-6-[3-(diethylamino)propoxy]benzimidazol-2-yl]-2-(3-phenylmethoxyphenyl)ethyl]carbamate
SMILESCCCCn1c(C(Cc2cccc(OCc3ccccc3)c2)NC(=O)OC(C)(C)C)nc2ccc(OCCCN(CC)CC)cc21
InChIInChI=1S/C38H52N4O4/c1-7-10-23-42-35-27-32(44-24-15-22-41(8-2)9-3)20-21-33(35)39-36(42)34(40-37(43)46-38(4,5)6)26-30-18-14-19-31(25-30)45-28-29-16-12-11-13-17-29/h11-14,16-21,25,27,34H,7-10,15,22-24,26,28H2,1-6H3,(H,40,43)
InChIKeyWESWZIVXCOPGRB-UHFFFAOYSA-N
XLogP8.33
TPSA77.85 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds17
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500628.86
LogP ≤ 58.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N-[(1R)-1-[6-[3-(diethylamino)propoxy]-1-[3-(diethylamino)propyl]benzimidazol-2-yl]-2-(4-phenylmethoxyphenyl)ethyl]carbamate
CID 10122707
3-[3-butyl-2-(4-phenylmethoxyphenyl)benzimidazol-5-yl]oxy-N,N-diethylpropan-1-amine
CID 59699031
3-[3-butyl-2-(2-phenylmethoxyphenyl)benzimidazol-5-yl]oxy-N,N-diethylpropan-1-amine
CID 59699099
(2S)-3-(3-butoxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 71108914
N-[4-[1-butyl-6-[3-(diethylamino)propoxy]benzimidazol-2-yl]-2-(2-phenylethoxy)phenyl]-2,2-dimethylpropanamide;ethane
CID 142805826
N-[(6-butoxy-1-butylbenzimidazol-2-yl)methyl]-2-methyl-N-[(4-phenylmethoxyphenyl)methyl]propan-1-amine
CID 58967341
methyl (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(3-phenylmethoxyphenyl)propanoate
CID 101162727
tert-butyl N-[(2R)-1-[4-[3-(diethylamino)propoxy]-N-propan-2-ylanilino]-1-oxo-3-phenylpropan-2-yl]carbamate
CID 70829887
3-[3-butyl-2-[4-(3-fluorophenoxy)phenyl]benzimidazol-5-yl]oxy-N,N-diethylpropan-1-amine
CID 141074176
tert-butyl N-[1-[ethyl-[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(4-phenylmethoxyphenyl)propyl]amino]-3-(4-phenylmethoxyphenyl)propan-2-yl]carbamate
CID 66639728
(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[3-(3-phenylmethoxyphenyl)phenyl]propanoic acid
CID 154815446
2-(diethylamino)ethyl 3-butoxy-4-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(4-phenylmethoxyphenyl)propanoyl]amino]benzoate
CID 21035562

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[1-butyl-6-[3-(diethylamino)propoxy]benzimidazol-2-yl]-2-(3-phenylmethoxyphenyl)ethyl]carbamate?
The IUPAC name of tert-butyl N-[1-[1-butyl-6-[3-(diethylamino)propoxy]benzimidazol-2-yl]-2-(3-phenylmethoxyphenyl)ethyl]carbamate (CID 10282752) is tert-butyl N-[1-[1-butyl-6-[3-(diethylamino)propoxy]benzimidazol-2-yl]-2-(3-phenylmethoxyphenyl)ethyl]carbamate.
What is the SMILES notation for tert-butyl N-[1-[1-butyl-6-[3-(diethylamino)propoxy]benzimidazol-2-yl]-2-(3-phenylmethoxyphenyl)ethyl]carbamate?
The canonical SMILES for tert-butyl N-[1-[1-butyl-6-[3-(diethylamino)propoxy]benzimidazol-2-yl]-2-(3-phenylmethoxyphenyl)ethyl]carbamate is CCCCn1c(C(Cc2cccc(OCc3ccccc3)c2)NC(=O)OC(C)(C)C)nc2ccc(OCCCN(CC)CC)cc21.
What is the InChIKey of tert-butyl N-[1-[1-butyl-6-[3-(diethylamino)propoxy]benzimidazol-2-yl]-2-(3-phenylmethoxyphenyl)ethyl]carbamate?
The InChIKey is WESWZIVXCOPGRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H52N4O4/c1-7-10-23-42-35-27-32(44-24-15-22-41(8-2)9-3)20-21-33(35)39-36(42)34(40-37(43)46-38(4,5)6)26-30-18-14-19-31(25-30)45-28-29-16-12-11-13-17-29/h11-14,16-21,25,27,34H,7-10,15,22-24,26,28H2,1-6H3,(H,40,43).
What are the key properties of tert-butyl N-[1-[1-butyl-6-[3-(diethylamino)propoxy]benzimidazol-2-yl]-2-(3-phenylmethoxyphenyl)ethyl]carbamate?
tert-butyl N-[1-[1-butyl-6-[3-(diethylamino)propoxy]benzimidazol-2-yl]-2-(3-phenylmethoxyphenyl)ethyl]carbamate has a molecular weight of 628.86 g/mol, XLogP of 8.33, 17 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-[1-butyl-6-[3-(diethylamino)propoxy]benzimidazol-2-yl]-2-(3-phenylmethoxyphenyl)ethyl]carbamate is sourced from PubChem (CID 10282752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).