tert-butyl N-[2-[2-[3-(1-adamantylmethylcarbamoyl)-4-chloroanilino]ethylamino]ethyl]carbamate

C27H41ClN4O3 — CID 131724406

IUPACtert-butyl N-[2-[2-[3-(1-adamantylmethylcarbamoyl)-4-chloroanilino]ethylamino]ethyl]carbamate
SMILESCC(C)(C)OC(=O)NCCNCCNc1ccc(Cl)c(C(=O)NCC23CC4CC(CC(C4)C2)C3)c1
InChIInChI=1S/C27H41ClN4O3/c1-26(2,3)35-25(34)31-9-7-29-6-8-30-21-4-5-23(28)22(13-21)24(33)32-17-27-14-18-10-19(15-27)12-20(11-18)16-27/h4-5,13,18-20,29-30H,6-12,14-17H2,1-3H3,(H,31,34)(H,32,33)
InChIKeyHPRQGPUGMPKINZ-UHFFFAOYSA-N
MW505.10 g/mol
LogP4.81
Rot. Bonds10

About tert-butyl N-[2-[2-[3-(1-adamantylmethylcarbamoyl)-4-chloroanilino]ethylamino]ethyl]carbamate

tert-butyl N-[2-[2-[3-(1-adamantylmethylcarbamoyl)-4-chloroanilino]ethylamino]ethyl]carbamate (PubChem CID 131724406) has the molecular formula C27H41ClN4O3 and a molecular weight of 505.10 g/mol. Its IUPAC name is tert-butyl N-[2-[2-[3-(1-adamantylmethylcarbamoyl)-4-chloroanilino]ethylamino]ethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[2-[3-(1-adamantylmethylcarbamoyl)-4-chloroanilino]ethylamino]ethyl]carbamate
PubChem CID131724406
Molecular FormulaC27H41ClN4O3
Molecular Weight505.10 g/mol
Exact Mass504.29
IUPAC Nametert-butyl N-[2-[2-[3-(1-adamantylmethylcarbamoyl)-4-chloroanilino]ethylamino]ethyl]carbamate
SMILESCC(C)(C)OC(=O)NCCNCCNc1ccc(Cl)c(C(=O)NCC23CC4CC(CC(C4)C2)C3)c1
InChIInChI=1S/C27H41ClN4O3/c1-26(2,3)35-25(34)31-9-7-29-6-8-30-21-4-5-23(28)22(13-21)24(33)32-17-27-14-18-10-19(15-27)12-20(11-18)16-27/h4-5,13,18-20,29-30H,6-12,14-17H2,1-3H3,(H,31,34)(H,32,33)
InChIKeyHPRQGPUGMPKINZ-UHFFFAOYSA-N
XLogP4.81
TPSA91.49 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500505.10
LogP ≤ 54.81
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-(1-adamantylmethyl)-2-chloro-5-(methylamino)benzamide
CID 20670042
N-(1-adamantylmethyl)-2-chloro-5-[2-[2-(3-methylimidazol-4-yl)ethylamino]ethylamino]benzamide
CID 10227074
N-(1-adamantylmethyl)-2-chloro-5-(2-piperidin-1-ylethylamino)benzamide
CID 20670036
3-(1-adamantylmethylcarbamoyl)-4-chlorobenzoic acid
CID 18381486
N-(1-adamantylmethyl)-5-[3-[(2-amino-2-methylpropyl)amino]propyl]-2-chlorobenzamide
CID 10298759
tert-butyl 4-[3-(1-adamantylmethylcarbamoyl)-4-chlorophenyl]sulfanylpiperidine-4-carboxylate
CID 18381496
N-(1-adamantylmethyl)-2-chloro-5-[3-(2-fluoroethylamino)propyl]benzamide
CID 10136060
N-(1-adamantylmethyl)-5-[3-(tert-butylamino)propyl]-2-chlorobenzamide
CID 10295424
3-[3-[3-(1-adamantylmethylcarbamoyl)-4-chlorophenyl]propyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoic acid
CID 22496622
tert-butyl N-[2-(3-chloro-4-fluoroanilino)ethyl]carbamate
CID 115868886
tert-butyl 2-[[3-[3-(1-adamantylmethylcarbamoyl)-4-chlorophenyl]-2-pyridinyl]amino]acetate
CID 69224502
tert-butyl N-[2-[(6-chloro-3-pyridinyl)amino]ethyl]carbamate
CID 112639562

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[2-[3-(1-adamantylmethylcarbamoyl)-4-chloroanilino]ethylamino]ethyl]carbamate?
The IUPAC name of tert-butyl N-[2-[2-[3-(1-adamantylmethylcarbamoyl)-4-chloroanilino]ethylamino]ethyl]carbamate (CID 131724406) is tert-butyl N-[2-[2-[3-(1-adamantylmethylcarbamoyl)-4-chloroanilino]ethylamino]ethyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-[2-[3-(1-adamantylmethylcarbamoyl)-4-chloroanilino]ethylamino]ethyl]carbamate?
The canonical SMILES for tert-butyl N-[2-[2-[3-(1-adamantylmethylcarbamoyl)-4-chloroanilino]ethylamino]ethyl]carbamate is CC(C)(C)OC(=O)NCCNCCNc1ccc(Cl)c(C(=O)NCC23CC4CC(CC(C4)C2)C3)c1.
What is the InChIKey of tert-butyl N-[2-[2-[3-(1-adamantylmethylcarbamoyl)-4-chloroanilino]ethylamino]ethyl]carbamate?
The InChIKey is HPRQGPUGMPKINZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H41ClN4O3/c1-26(2,3)35-25(34)31-9-7-29-6-8-30-21-4-5-23(28)22(13-21)24(33)32-17-27-14-18-10-19(15-27)12-20(11-18)16-27/h4-5,13,18-20,29-30H,6-12,14-17H2,1-3H3,(H,31,34)(H,32,33).
What are the key properties of tert-butyl N-[2-[2-[3-(1-adamantylmethylcarbamoyl)-4-chloroanilino]ethylamino]ethyl]carbamate?
tert-butyl N-[2-[2-[3-(1-adamantylmethylcarbamoyl)-4-chloroanilino]ethylamino]ethyl]carbamate has a molecular weight of 505.10 g/mol, XLogP of 4.81, 10 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-[2-[3-(1-adamantylmethylcarbamoyl)-4-chloroanilino]ethylamino]ethyl]carbamate is sourced from PubChem (CID 131724406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).