tert-butyl N-[2-[[N'-methyl-N-[[2-(morpholin-4-ylmethyl)phenyl]methyl]carbamimidoyl]amino]ethyl]carbamate

C21H35N5O3 — CID 111374961

IUPACtert-butyl N-[2-[[N'-methyl-N-[[2-(morpholin-4-ylmethyl)phenyl]methyl]carbamimidoyl]amino]ethyl]carbamate
SMILESC/N=C(\NCCNC(=O)OC(C)(C)C)NCc1ccccc1CN1CCOCC1
InChIInChI=1S/C21H35N5O3/c1-21(2,3)29-20(27)24-10-9-23-19(22-4)25-15-17-7-5-6-8-18(17)16-26-11-13-28-14-12-26/h5-8H,9-16H2,1-4H3,(H,24,27)(H2,22,23,25)
InChIKeyROWBOSWWKYYIFI-UHFFFAOYSA-N
MW405.54 g/mol
LogP1.71
Rot. Bonds7

About tert-butyl N-[2-[[N'-methyl-N-[[2-(morpholin-4-ylmethyl)phenyl]methyl]carbamimidoyl]amino]ethyl]carbamate

tert-butyl N-[2-[[N'-methyl-N-[[2-(morpholin-4-ylmethyl)phenyl]methyl]carbamimidoyl]amino]ethyl]carbamate (PubChem CID 111374961) has the molecular formula C21H35N5O3 and a molecular weight of 405.54 g/mol. Its IUPAC name is tert-butyl N-[2-[[N'-methyl-N-[[2-(morpholin-4-ylmethyl)phenyl]methyl]carbamimidoyl]amino]ethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[[N'-methyl-N-[[2-(morpholin-4-ylmethyl)phenyl]methyl]carbamimidoyl]amino]ethyl]carbamate
PubChem CID111374961
Molecular FormulaC21H35N5O3
Molecular Weight405.54 g/mol
Exact Mass405.27
IUPAC Nametert-butyl N-[2-[[N'-methyl-N-[[2-(morpholin-4-ylmethyl)phenyl]methyl]carbamimidoyl]amino]ethyl]carbamate
SMILESC/N=C(\NCCNC(=O)OC(C)(C)C)NCc1ccccc1CN1CCOCC1
InChIInChI=1S/C21H35N5O3/c1-21(2,3)29-20(27)24-10-9-23-19(22-4)25-15-17-7-5-6-8-18(17)16-26-11-13-28-14-12-26/h5-8H,9-16H2,1-4H3,(H,24,27)(H2,22,23,25)
InChIKeyROWBOSWWKYYIFI-UHFFFAOYSA-N
XLogP1.71
TPSA87.22 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.54
LogP ≤ 51.71
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

tert-butyl N-[2-[[N'-methyl-N-[[2-(piperidin-1-ylmethyl)phenyl]methyl]carbamimidoyl]amino]ethyl]carbamate;hydroiodide
CID 111884936
tert-butyl N-[2-methyl-1-[[N'-methyl-N-[[2-(morpholin-4-ylmethyl)phenyl]methyl]carbamimidoyl]amino]propan-2-yl]carbamate
CID 111775952
2,2-dimethyl-N-[2-[[N'-methyl-N-[[2-(morpholin-4-ylmethyl)phenyl]methyl]carbamimidoyl]amino]ethyl]propanamide
CID 111375743
tert-butyl N-ethyl-N-[2-[[N'-methyl-N-[[2-(morpholin-4-ylmethyl)phenyl]methyl]carbamimidoyl]amino]ethyl]carbamate;hydroiodide
CID 111375268
tert-butyl N-cyclopropyl-N-[2-[[N'-methyl-N-[[2-(morpholin-4-ylmethyl)phenyl]methyl]carbamimidoyl]amino]ethyl]carbamate;hydroiodide
CID 111375762
tert-butyl N-[3-[[N'-methyl-N-[[2-(2-morpholin-4-ylethoxy)phenyl]methyl]carbamimidoyl]amino]propyl]carbamate;hydroiodide
CID 111887336
tert-butyl N-[2-[[N'-methyl-N-[(2-morpholin-4-yl-3-pyridinyl)methyl]carbamimidoyl]amino]ethyl]carbamate;hydroiodide
CID 111883610
2-methyl-1-[[2-(morpholin-4-ylmethyl)phenyl]methyl]-3-propylguanidine
CID 111227021
methyl 5-[[N'-methyl-N-[[2-(morpholin-4-ylmethyl)phenyl]methyl]carbamimidoyl]amino]pentanoate
CID 111375505
tert-butyl N-[2-[[N'-methyl-N-[(4-morpholin-4-ylphenyl)methyl]carbamimidoyl]amino]ethyl]carbamate;hydroiodide
CID 111883570
1-tert-butyl-2-methyl-3-[[2-(morpholin-4-ylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 110966603
2-methyl-1-[[2-(morpholin-4-ylmethyl)phenyl]methyl]-3-[[2-(piperidin-1-ylmethyl)phenyl]methyl]guanidine
CID 111375355

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[[N'-methyl-N-[[2-(morpholin-4-ylmethyl)phenyl]methyl]carbamimidoyl]amino]ethyl]carbamate?
The IUPAC name of tert-butyl N-[2-[[N'-methyl-N-[[2-(morpholin-4-ylmethyl)phenyl]methyl]carbamimidoyl]amino]ethyl]carbamate (CID 111374961) is tert-butyl N-[2-[[N'-methyl-N-[[2-(morpholin-4-ylmethyl)phenyl]methyl]carbamimidoyl]amino]ethyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-[[N'-methyl-N-[[2-(morpholin-4-ylmethyl)phenyl]methyl]carbamimidoyl]amino]ethyl]carbamate?
The canonical SMILES for tert-butyl N-[2-[[N'-methyl-N-[[2-(morpholin-4-ylmethyl)phenyl]methyl]carbamimidoyl]amino]ethyl]carbamate is C/N=C(\NCCNC(=O)OC(C)(C)C)NCc1ccccc1CN1CCOCC1.
What is the InChIKey of tert-butyl N-[2-[[N'-methyl-N-[[2-(morpholin-4-ylmethyl)phenyl]methyl]carbamimidoyl]amino]ethyl]carbamate?
The InChIKey is ROWBOSWWKYYIFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H35N5O3/c1-21(2,3)29-20(27)24-10-9-23-19(22-4)25-15-17-7-5-6-8-18(17)16-26-11-13-28-14-12-26/h5-8H,9-16H2,1-4H3,(H,24,27)(H2,22,23,25).
What are the key properties of tert-butyl N-[2-[[N'-methyl-N-[[2-(morpholin-4-ylmethyl)phenyl]methyl]carbamimidoyl]amino]ethyl]carbamate?
tert-butyl N-[2-[[N'-methyl-N-[[2-(morpholin-4-ylmethyl)phenyl]methyl]carbamimidoyl]amino]ethyl]carbamate has a molecular weight of 405.54 g/mol, XLogP of 1.71, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-[[N'-methyl-N-[[2-(morpholin-4-ylmethyl)phenyl]methyl]carbamimidoyl]amino]ethyl]carbamate is sourced from PubChem (CID 111374961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).