tert-butyl N-[(1R)-1-[4-[[4-(morpholin-4-ylmethyl)phenyl]methylcarbamoyl]phenyl]ethyl]carbamate

C26H35N3O4 — CID 171673596

IUPACtert-butyl N-[(1R)-1-[4-[[4-(morpholin-4-ylmethyl)phenyl]methylcarbamoyl]phenyl]ethyl]carbamate
SMILESC[C@@H](NC(=O)OC(C)(C)C)c1ccc(C(=O)NCc2ccc(CN3CCOCC3)cc2)cc1
InChIInChI=1S/C26H35N3O4/c1-19(28-25(31)33-26(2,3)4)22-9-11-23(12-10-22)24(30)27-17-20-5-7-21(8-6-20)18-29-13-15-32-16-14-29/h5-12,19H,13-18H2,1-4H3,(H,27,30)(H,28,31)/t19-/m1/s1
InChIKeyHAHBXBCBYRYRQA-LJQANCHMSA-N
MW453.58 g/mol
LogP4.03
Rot. Bonds7

About tert-butyl N-[(1R)-1-[4-[[4-(morpholin-4-ylmethyl)phenyl]methylcarbamoyl]phenyl]ethyl]carbamate

tert-butyl N-[(1R)-1-[4-[[4-(morpholin-4-ylmethyl)phenyl]methylcarbamoyl]phenyl]ethyl]carbamate (PubChem CID 171673596) has the molecular formula C26H35N3O4 and a molecular weight of 453.58 g/mol. Its IUPAC name is tert-butyl N-[(1R)-1-[4-[[4-(morpholin-4-ylmethyl)phenyl]methylcarbamoyl]phenyl]ethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(1R)-1-[4-[[4-(morpholin-4-ylmethyl)phenyl]methylcarbamoyl]phenyl]ethyl]carbamate
PubChem CID171673596
Molecular FormulaC26H35N3O4
Molecular Weight453.58 g/mol
Exact Mass453.26
IUPAC Nametert-butyl N-[(1R)-1-[4-[[4-(morpholin-4-ylmethyl)phenyl]methylcarbamoyl]phenyl]ethyl]carbamate
SMILESC[C@@H](NC(=O)OC(C)(C)C)c1ccc(C(=O)NCc2ccc(CN3CCOCC3)cc2)cc1
InChIInChI=1S/C26H35N3O4/c1-19(28-25(31)33-26(2,3)4)22-9-11-23(12-10-22)24(30)27-17-20-5-7-21(8-6-20)18-29-13-15-32-16-14-29/h5-12,19H,13-18H2,1-4H3,(H,27,30)(H,28,31)/t19-/m1/s1
InChIKeyHAHBXBCBYRYRQA-LJQANCHMSA-N
XLogP4.03
TPSA79.90 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.58
LogP ≤ 54.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

tert-butyl N-[1-[4-[(4-propan-2-ylpiperazin-1-yl)methyl]phenyl]ethyl]carbamate
CID 123928269
N-benzyl-4-(morpholin-4-ylmethyl)benzamide
CID 786772
N-[(1R)-1-(3,4-dimethylphenyl)ethyl]-4-(morpholin-4-ylmethyl)benzamide
CID 94013989
N-[(1R)-1-(3,4-dimethoxyphenyl)ethyl]-4-(morpholin-4-ylmethyl)benzamide
CID 92677739
N-(3-methylbutan-2-yl)-4-(morpholin-4-ylmethyl)benzamide
CID 133244954
tert-butyl N-[[4-[[2-(4-fluorophenyl)-2-morpholin-4-ylethyl]carbamoyl]phenyl]methyl]carbamate
CID 24546172
3,4-dimethyl-N-[[4-(morpholin-4-ylmethyl)phenyl]methyl]benzamide
CID 17397484
ethyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-[4-(morpholin-4-ylmethyl)phenyl]-5-oxopentanoate
CID 69231081
tert-butyl N-[(1S)-1-[4-[[(3R,5S)-3,5-dimethylpiperazin-1-yl]methyl]phenyl]ethyl]carbamate
CID 129386231
N-butan-2-yl-4-(morpholin-4-ylmethyl)benzamide
CID 2863525
tert-butyl N-[1-[4-(chloromethyl)phenyl]ethyl]carbamate
CID 89479163
2-hydroxy-N-[[4-(morpholin-4-ylmethyl)phenyl]methyl]-5-propan-2-ylbenzamide
CID 110166202

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(1R)-1-[4-[[4-(morpholin-4-ylmethyl)phenyl]methylcarbamoyl]phenyl]ethyl]carbamate?
The IUPAC name of tert-butyl N-[(1R)-1-[4-[[4-(morpholin-4-ylmethyl)phenyl]methylcarbamoyl]phenyl]ethyl]carbamate (CID 171673596) is tert-butyl N-[(1R)-1-[4-[[4-(morpholin-4-ylmethyl)phenyl]methylcarbamoyl]phenyl]ethyl]carbamate.
What is the SMILES notation for tert-butyl N-[(1R)-1-[4-[[4-(morpholin-4-ylmethyl)phenyl]methylcarbamoyl]phenyl]ethyl]carbamate?
The canonical SMILES for tert-butyl N-[(1R)-1-[4-[[4-(morpholin-4-ylmethyl)phenyl]methylcarbamoyl]phenyl]ethyl]carbamate is C[C@@H](NC(=O)OC(C)(C)C)c1ccc(C(=O)NCc2ccc(CN3CCOCC3)cc2)cc1.
What is the InChIKey of tert-butyl N-[(1R)-1-[4-[[4-(morpholin-4-ylmethyl)phenyl]methylcarbamoyl]phenyl]ethyl]carbamate?
The InChIKey is HAHBXBCBYRYRQA-LJQANCHMSA-N. The full InChI is InChI=1S/C26H35N3O4/c1-19(28-25(31)33-26(2,3)4)22-9-11-23(12-10-22)24(30)27-17-20-5-7-21(8-6-20)18-29-13-15-32-16-14-29/h5-12,19H,13-18H2,1-4H3,(H,27,30)(H,28,31)/t19-/m1/s1.
What are the key properties of tert-butyl N-[(1R)-1-[4-[[4-(morpholin-4-ylmethyl)phenyl]methylcarbamoyl]phenyl]ethyl]carbamate?
tert-butyl N-[(1R)-1-[4-[[4-(morpholin-4-ylmethyl)phenyl]methylcarbamoyl]phenyl]ethyl]carbamate has a molecular weight of 453.58 g/mol, XLogP of 4.03, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(1R)-1-[4-[[4-(morpholin-4-ylmethyl)phenyl]methylcarbamoyl]phenyl]ethyl]carbamate is sourced from PubChem (CID 171673596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).