2-[2-[2-[[4-[ethyl-[2-(methylamino)ethyl]amino]-2-methylphenyl]carbamoyloxy]ethyl]benzimidazol-1-yl]ethyl 2-methylprop-2-enoate

C28H37N5O4 — CID 20734194

IUPAC2-[2-[2-[[4-[ethyl-[2-(methylamino)ethyl]amino]-2-methylphenyl]carbamoyloxy]ethyl]benzimidazol-1-yl]ethyl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCCn1c(CCOC(=O)Nc2ccc(N(CC)CCNC)cc2C)nc2ccccc21
InChIInChI=1S/C28H37N5O4/c1-6-32(15-14-29-5)22-11-12-23(21(4)19-22)31-28(35)37-17-13-26-30-24-9-7-8-10-25(24)33(26)16-18-36-27(34)20(2)3/h7-12,19,29H,2,6,13-18H2,1,3-5H3,(H,31,35)
InChIKeyALNJLTKMVSQJKE-UHFFFAOYSA-N
MW507.64 g/mol
LogP4.30
Rot. Bonds13

About 2-[2-[2-[[4-[ethyl-[2-(methylamino)ethyl]amino]-2-methylphenyl]carbamoyloxy]ethyl]benzimidazol-1-yl]ethyl 2-methylprop-2-enoate

2-[2-[2-[[4-[ethyl-[2-(methylamino)ethyl]amino]-2-methylphenyl]carbamoyloxy]ethyl]benzimidazol-1-yl]ethyl 2-methylprop-2-enoate (PubChem CID 20734194) has the molecular formula C28H37N5O4 and a molecular weight of 507.64 g/mol. Its IUPAC name is 2-[2-[2-[[4-[ethyl-[2-(methylamino)ethyl]amino]-2-methylphenyl]carbamoyloxy]ethyl]benzimidazol-1-yl]ethyl 2-methylprop-2-enoate.

Molecular Properties

Compound Name2-[2-[2-[[4-[ethyl-[2-(methylamino)ethyl]amino]-2-methylphenyl]carbamoyloxy]ethyl]benzimidazol-1-yl]ethyl 2-methylprop-2-enoate
PubChem CID20734194
Molecular FormulaC28H37N5O4
Molecular Weight507.64 g/mol
Exact Mass507.28
IUPAC Name2-[2-[2-[[4-[ethyl-[2-(methylamino)ethyl]amino]-2-methylphenyl]carbamoyloxy]ethyl]benzimidazol-1-yl]ethyl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCCn1c(CCOC(=O)Nc2ccc(N(CC)CCNC)cc2C)nc2ccccc21
InChIInChI=1S/C28H37N5O4/c1-6-32(15-14-29-5)22-11-12-23(21(4)19-22)31-28(35)37-17-13-26-30-24-9-7-8-10-25(24)33(26)16-18-36-27(34)20(2)3/h7-12,19,29H,2,6,13-18H2,1,3-5H3,(H,31,35)
InChIKeyALNJLTKMVSQJKE-UHFFFAOYSA-N
XLogP4.30
TPSA97.72 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500507.64
LogP ≤ 54.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

2-(5,6-dichloro-1-methylbenzimidazol-2-yl)ethyl N-[4-(diethylamino)-2-methylphenyl]carbamate;2-(1,6-dimethylbenzimidazol-2-yl)ethyl N-[4-(diethylamino)-2-methylphenyl]carbamate;2-(1-methylbenzimidazol-2-yl)ethyl N-(2,4-dimethylphenyl)carbamate
CID 91236754
S-[2-(1-methylbenzimidazol-2-yl)ethyl] N-[4-(diethylamino)-2-methylphenyl]carbamothioate
CID 142101972
2-[(5E)-1-methyl-4-methylidene-5-[(E)-3-methylsulfonylbut-2-enylidene]imidazol-2-yl]ethyl N-[4-(diethylamino)-2-methylphenyl]carbamate
CID 142101891
N-[2-[1-[2-(2,6-dimethylphenoxy)ethyl]benzimidazol-2-yl]ethyl]-2-methylprop-2-enamide
CID 16980416
2-methyl-N-[2-[1-[2-(3-methylphenoxy)ethyl]benzimidazol-2-yl]ethyl]prop-2-enamide
CID 16980424
N-[2-[1-[2-(4-chloro-3-methylphenoxy)ethyl]benzimidazol-2-yl]ethyl]-2-methylprop-2-enamide
CID 16980427
N-[2-[1-[2-(4-ethylphenoxy)ethyl]benzimidazol-2-yl]ethyl]-2-methylprop-2-enamide
CID 16980430
2-methyl-N-[2-[1-(2-phenoxyethyl)benzimidazol-2-yl]ethyl]prop-2-enamide
CID 16980411
N-[[1-[2-(2,4-dimethylphenoxy)ethyl]benzimidazol-2-yl]methyl]-2-methylprop-2-enamide
CID 16972405
N-[5-[1-[3-(2,4-dimethylphenoxy)propyl]benzimidazol-2-yl]pentyl]-2-methylprop-2-enamide
CID 16992424
2-methyl-N-[[1-[2-(3-methylphenoxy)ethyl]benzimidazol-2-yl]methyl]prop-2-enamide
CID 16972415
2-methyl-N-[2-[1-(3-naphthalen-2-yloxypropyl)benzimidazol-2-yl]ethyl]prop-2-enamide
CID 16980464

Frequently Asked Questions

What is the IUPAC name of 2-[2-[2-[[4-[ethyl-[2-(methylamino)ethyl]amino]-2-methylphenyl]carbamoyloxy]ethyl]benzimidazol-1-yl]ethyl 2-methylprop-2-enoate?
The IUPAC name of 2-[2-[2-[[4-[ethyl-[2-(methylamino)ethyl]amino]-2-methylphenyl]carbamoyloxy]ethyl]benzimidazol-1-yl]ethyl 2-methylprop-2-enoate (CID 20734194) is 2-[2-[2-[[4-[ethyl-[2-(methylamino)ethyl]amino]-2-methylphenyl]carbamoyloxy]ethyl]benzimidazol-1-yl]ethyl 2-methylprop-2-enoate.
What is the SMILES notation for 2-[2-[2-[[4-[ethyl-[2-(methylamino)ethyl]amino]-2-methylphenyl]carbamoyloxy]ethyl]benzimidazol-1-yl]ethyl 2-methylprop-2-enoate?
The canonical SMILES for 2-[2-[2-[[4-[ethyl-[2-(methylamino)ethyl]amino]-2-methylphenyl]carbamoyloxy]ethyl]benzimidazol-1-yl]ethyl 2-methylprop-2-enoate is C=C(C)C(=O)OCCn1c(CCOC(=O)Nc2ccc(N(CC)CCNC)cc2C)nc2ccccc21.
What is the InChIKey of 2-[2-[2-[[4-[ethyl-[2-(methylamino)ethyl]amino]-2-methylphenyl]carbamoyloxy]ethyl]benzimidazol-1-yl]ethyl 2-methylprop-2-enoate?
The InChIKey is ALNJLTKMVSQJKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H37N5O4/c1-6-32(15-14-29-5)22-11-12-23(21(4)19-22)31-28(35)37-17-13-26-30-24-9-7-8-10-25(24)33(26)16-18-36-27(34)20(2)3/h7-12,19,29H,2,6,13-18H2,1,3-5H3,(H,31,35).
What are the key properties of 2-[2-[2-[[4-[ethyl-[2-(methylamino)ethyl]amino]-2-methylphenyl]carbamoyloxy]ethyl]benzimidazol-1-yl]ethyl 2-methylprop-2-enoate?
2-[2-[2-[[4-[ethyl-[2-(methylamino)ethyl]amino]-2-methylphenyl]carbamoyloxy]ethyl]benzimidazol-1-yl]ethyl 2-methylprop-2-enoate has a molecular weight of 507.64 g/mol, XLogP of 4.30, 13 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[2-[[4-[ethyl-[2-(methylamino)ethyl]amino]-2-methylphenyl]carbamoyloxy]ethyl]benzimidazol-1-yl]ethyl 2-methylprop-2-enoate is sourced from PubChem (CID 20734194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).