tert-butyl (2R)-2-[[4-[2-[[4-[2-(diethylamino)ethoxy]cyclohexyl]amino]-1,3-diazinan-5-yl]cyclohexyl]methylamino]propanoate

C30H59N5O3 — CID 140515742

IUPACtert-butyl (2R)-2-[[4-[2-[[4-[2-(diethylamino)ethoxy]cyclohexyl]amino]-1,3-diazinan-5-yl]cyclohexyl]methylamino]propanoate
SMILESCCN(CC)CCOC1CCC(NC2NCC(C3CCC(CN[C@H](C)C(=O)OC(C)(C)C)CC3)CN2)CC1
InChIInChI=1S/C30H59N5O3/c1-7-35(8-2)17-18-37-27-15-13-26(14-16-27)34-29-32-20-25(21-33-29)24-11-9-23(10-12-24)19-31-22(3)28(36)38-30(4,5)6/h22-27,29,31-34H,7-21H2,1-6H3/t22-,23?,24?,25?,26?,27?,29?/m1/s1
InChIKeyFKBAXFAUEGUGBC-IROOPKKCSA-N
MW537.83 g/mol
LogP3.46
Rot. Bonds13

About tert-butyl (2R)-2-[[4-[2-[[4-[2-(diethylamino)ethoxy]cyclohexyl]amino]-1,3-diazinan-5-yl]cyclohexyl]methylamino]propanoate

tert-butyl (2R)-2-[[4-[2-[[4-[2-(diethylamino)ethoxy]cyclohexyl]amino]-1,3-diazinan-5-yl]cyclohexyl]methylamino]propanoate (PubChem CID 140515742) has the molecular formula C30H59N5O3 and a molecular weight of 537.83 g/mol. Its IUPAC name is tert-butyl (2R)-2-[[4-[2-[[4-[2-(diethylamino)ethoxy]cyclohexyl]amino]-1,3-diazinan-5-yl]cyclohexyl]methylamino]propanoate.

Molecular Properties

Compound Nametert-butyl (2R)-2-[[4-[2-[[4-[2-(diethylamino)ethoxy]cyclohexyl]amino]-1,3-diazinan-5-yl]cyclohexyl]methylamino]propanoate
PubChem CID140515742
Molecular FormulaC30H59N5O3
Molecular Weight537.83 g/mol
Exact Mass537.46
IUPAC Nametert-butyl (2R)-2-[[4-[2-[[4-[2-(diethylamino)ethoxy]cyclohexyl]amino]-1,3-diazinan-5-yl]cyclohexyl]methylamino]propanoate
SMILESCCN(CC)CCOC1CCC(NC2NCC(C3CCC(CN[C@H](C)C(=O)OC(C)(C)C)CC3)CN2)CC1
InChIInChI=1S/C30H59N5O3/c1-7-35(8-2)17-18-37-27-15-13-26(14-16-27)34-29-32-20-25(21-33-29)24-11-9-23(10-12-24)19-31-22(3)28(36)38-30(4,5)6/h22-27,29,31-34H,7-21H2,1-6H3/t22-,23?,24?,25?,26?,27?,29?/m1/s1
InChIKeyFKBAXFAUEGUGBC-IROOPKKCSA-N
XLogP3.46
TPSA86.89 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500537.83
LogP ≤ 53.46
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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Related Compounds

tert-butyl 2-[[4-[2-[[4-[2-[bis(2-hydroxypropyl)amino]ethoxy]cyclohexyl]amino]-1,3-diazinan-5-yl]cyclohexanecarbonyl]amino]acetate
CID 140515813
tert-butyl 2-[(4-ethylcyclohexyl)methylamino]propanoate
CID 66338686
N-[4-[2-[4-[2-(diethylamino)ethyl]piperazin-1-yl]ethoxy]cyclohexyl]-5-(4-methoxycyclohexyl)-1,3-diazinan-2-amine
CID 140515824
5-[4-[[5-(4-methoxycyclohexyl)-1,3-diazinan-2-yl]amino]cyclohexyl]-2,2,3-trimethylpentanoic acid
CID 140541546
tert-butyl 2-[[4-[2-[[4-[2-[4-(2-morpholin-4-ylethyl)piperazin-1-yl]ethoxy]cyclohexyl]amino]-1,3-diazinan-5-yl]cyclohexanecarbonyl]amino]acetate
CID 140516021
5-(4-methoxycyclohexyl)-N-[4-[2-[methyl(prop-2-ynyl)amino]ethoxy]cyclohexyl]-1,3-diazinan-2-amine
CID 140516084
N-[4-[2-(diethylamino)ethylsulfonyl]cyclohexyl]-5-(4-methoxycyclohexyl)-1,3-diazinan-2-amine
CID 140515827
tert-butyl 2-(3-azabicyclo[3.1.0]hexan-2-ylmethylamino)propanoate
CID 139647579
methyl (2S,4R)-4-hydroxy-1-[2-[4-[[5-[4-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]carbamoyl]cyclohexyl]-1,3-diazinan-2-yl]amino]cyclohexyl]oxyethyl]pyrrolidine-2-carboxylate
CID 140516106
ethyl 2-[1-[2-[4-[[5-(4-methoxycyclohexyl)-1,3-diazinan-2-yl]amino]cyclohexyl]ethyl]piperidin-4-yl]acetate
CID 140516163
1-[2-[4-[[5-(4-methoxycyclohexyl)-1,3-diazinan-2-yl]amino]cyclohexyl]ethyl]piperidine-4-carboxamide
CID 140515938
N-(2-amino-2-oxoethyl)-4-[[5-(4-methoxycyclohexyl)-1,3-diazinan-2-yl]amino]cyclohexane-1-carboxamide
CID 140516046

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2R)-2-[[4-[2-[[4-[2-(diethylamino)ethoxy]cyclohexyl]amino]-1,3-diazinan-5-yl]cyclohexyl]methylamino]propanoate?
The IUPAC name of tert-butyl (2R)-2-[[4-[2-[[4-[2-(diethylamino)ethoxy]cyclohexyl]amino]-1,3-diazinan-5-yl]cyclohexyl]methylamino]propanoate (CID 140515742) is tert-butyl (2R)-2-[[4-[2-[[4-[2-(diethylamino)ethoxy]cyclohexyl]amino]-1,3-diazinan-5-yl]cyclohexyl]methylamino]propanoate.
What is the SMILES notation for tert-butyl (2R)-2-[[4-[2-[[4-[2-(diethylamino)ethoxy]cyclohexyl]amino]-1,3-diazinan-5-yl]cyclohexyl]methylamino]propanoate?
The canonical SMILES for tert-butyl (2R)-2-[[4-[2-[[4-[2-(diethylamino)ethoxy]cyclohexyl]amino]-1,3-diazinan-5-yl]cyclohexyl]methylamino]propanoate is CCN(CC)CCOC1CCC(NC2NCC(C3CCC(CN[C@H](C)C(=O)OC(C)(C)C)CC3)CN2)CC1.
What is the InChIKey of tert-butyl (2R)-2-[[4-[2-[[4-[2-(diethylamino)ethoxy]cyclohexyl]amino]-1,3-diazinan-5-yl]cyclohexyl]methylamino]propanoate?
The InChIKey is FKBAXFAUEGUGBC-IROOPKKCSA-N. The full InChI is InChI=1S/C30H59N5O3/c1-7-35(8-2)17-18-37-27-15-13-26(14-16-27)34-29-32-20-25(21-33-29)24-11-9-23(10-12-24)19-31-22(3)28(36)38-30(4,5)6/h22-27,29,31-34H,7-21H2,1-6H3/t22-,23?,24?,25?,26?,27?,29?/m1/s1.
What are the key properties of tert-butyl (2R)-2-[[4-[2-[[4-[2-(diethylamino)ethoxy]cyclohexyl]amino]-1,3-diazinan-5-yl]cyclohexyl]methylamino]propanoate?
tert-butyl (2R)-2-[[4-[2-[[4-[2-(diethylamino)ethoxy]cyclohexyl]amino]-1,3-diazinan-5-yl]cyclohexyl]methylamino]propanoate has a molecular weight of 537.83 g/mol, XLogP of 3.46, 13 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2R)-2-[[4-[2-[[4-[2-(diethylamino)ethoxy]cyclohexyl]amino]-1,3-diazinan-5-yl]cyclohexyl]methylamino]propanoate is sourced from PubChem (CID 140515742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).