tert-butyl N-[3-[[N-ethyl-N'-[[4-(morpholin-4-ylmethyl)phenyl]methyl]carbamimidoyl]amino]propyl]carbamate

C23H39N5O3 — CID 111886915

IUPACtert-butyl N-[3-[[N-ethyl-N'-[[4-(morpholin-4-ylmethyl)phenyl]methyl]carbamimidoyl]amino]propyl]carbamate
SMILESCCN/C(=N\Cc1ccc(CN2CCOCC2)cc1)NCCCNC(=O)OC(C)(C)C
InChIInChI=1S/C23H39N5O3/c1-5-24-21(25-11-6-12-26-22(29)31-23(2,3)4)27-17-19-7-9-20(10-8-19)18-28-13-15-30-16-14-28/h7-10H,5-6,11-18H2,1-4H3,(H,26,29)(H2,24,25,27)
InChIKeyRLZYWOYUZHQNEM-UHFFFAOYSA-N
MW433.60 g/mol
LogP2.49
Rot. Bonds9

About tert-butyl N-[3-[[N-ethyl-N'-[[4-(morpholin-4-ylmethyl)phenyl]methyl]carbamimidoyl]amino]propyl]carbamate

tert-butyl N-[3-[[N-ethyl-N'-[[4-(morpholin-4-ylmethyl)phenyl]methyl]carbamimidoyl]amino]propyl]carbamate (PubChem CID 111886915) has the molecular formula C23H39N5O3 and a molecular weight of 433.60 g/mol. Its IUPAC name is tert-butyl N-[3-[[N-ethyl-N'-[[4-(morpholin-4-ylmethyl)phenyl]methyl]carbamimidoyl]amino]propyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[3-[[N-ethyl-N'-[[4-(morpholin-4-ylmethyl)phenyl]methyl]carbamimidoyl]amino]propyl]carbamate
PubChem CID111886915
Molecular FormulaC23H39N5O3
Molecular Weight433.60 g/mol
Exact Mass433.31
IUPAC Nametert-butyl N-[3-[[N-ethyl-N'-[[4-(morpholin-4-ylmethyl)phenyl]methyl]carbamimidoyl]amino]propyl]carbamate
SMILESCCN/C(=N\Cc1ccc(CN2CCOCC2)cc1)NCCCNC(=O)OC(C)(C)C
InChIInChI=1S/C23H39N5O3/c1-5-24-21(25-11-6-12-26-22(29)31-23(2,3)4)27-17-19-7-9-20(10-8-19)18-28-13-15-30-16-14-28/h7-10H,5-6,11-18H2,1-4H3,(H,26,29)(H2,24,25,27)
InChIKeyRLZYWOYUZHQNEM-UHFFFAOYSA-N
XLogP2.49
TPSA87.22 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.60
LogP ≤ 52.49
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-ethyl-N'-[[4-[(4-ethylpiperazin-1-yl)methyl]phenyl]methyl]carbamimidoyl]amino]ethyl]carbamate
CID 111885425
tert-butyl N-[3-[[N-ethyl-N'-[[2-(morpholin-4-ylmethyl)phenyl]methyl]carbamimidoyl]amino]propyl]carbamate;hydroiodide
CID 111374152
1-ethyl-3-(3-methoxypropyl)-2-[[4-(morpholin-4-ylmethyl)phenyl]methyl]guanidine
CID 110975953
1-ethyl-2-[[4-(morpholin-4-ylmethyl)phenyl]methyl]-3-pentylguanidine;hydroiodide
CID 111130155
1-ethyl-3-hexyl-2-[[4-(morpholin-4-ylmethyl)phenyl]methyl]guanidine
CID 111161915
1-ethyl-3-(4-methylpentyl)-2-[[4-(morpholin-4-ylmethyl)phenyl]methyl]guanidine
CID 111943045
tert-butyl N-[3-[[N-ethyl-N'-[[4-(piperidine-1-carbonyl)phenyl]methyl]carbamimidoyl]amino]propyl]carbamate
CID 111886241
1-ethyl-3-(2-methylsulfanylethyl)-2-[[4-(morpholin-4-ylmethyl)phenyl]methyl]guanidine
CID 111344421
tert-butyl N-[3-[[N'-[[4-(dimethylcarbamoyl)phenyl]methyl]-N-ethylcarbamimidoyl]amino]propyl]carbamate
CID 111873703
1-ethyl-2-[[4-(morpholin-4-ylmethyl)phenyl]methyl]-3-prop-2-ynylguanidine;hydroiodide
CID 111848824
1-ethyl-3-(3-methylbutan-2-yl)-2-[[4-(morpholin-4-ylmethyl)phenyl]methyl]guanidine
CID 111002315
tert-butyl N-[3-[[N'-[[4-(butylcarbamoyl)phenyl]methyl]-N-ethylcarbamimidoyl]amino]propyl]carbamate
CID 111886903

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-[[N-ethyl-N'-[[4-(morpholin-4-ylmethyl)phenyl]methyl]carbamimidoyl]amino]propyl]carbamate?
The IUPAC name of tert-butyl N-[3-[[N-ethyl-N'-[[4-(morpholin-4-ylmethyl)phenyl]methyl]carbamimidoyl]amino]propyl]carbamate (CID 111886915) is tert-butyl N-[3-[[N-ethyl-N'-[[4-(morpholin-4-ylmethyl)phenyl]methyl]carbamimidoyl]amino]propyl]carbamate.
What is the SMILES notation for tert-butyl N-[3-[[N-ethyl-N'-[[4-(morpholin-4-ylmethyl)phenyl]methyl]carbamimidoyl]amino]propyl]carbamate?
The canonical SMILES for tert-butyl N-[3-[[N-ethyl-N'-[[4-(morpholin-4-ylmethyl)phenyl]methyl]carbamimidoyl]amino]propyl]carbamate is CCN/C(=N\Cc1ccc(CN2CCOCC2)cc1)NCCCNC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[3-[[N-ethyl-N'-[[4-(morpholin-4-ylmethyl)phenyl]methyl]carbamimidoyl]amino]propyl]carbamate?
The InChIKey is RLZYWOYUZHQNEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H39N5O3/c1-5-24-21(25-11-6-12-26-22(29)31-23(2,3)4)27-17-19-7-9-20(10-8-19)18-28-13-15-30-16-14-28/h7-10H,5-6,11-18H2,1-4H3,(H,26,29)(H2,24,25,27).
What are the key properties of tert-butyl N-[3-[[N-ethyl-N'-[[4-(morpholin-4-ylmethyl)phenyl]methyl]carbamimidoyl]amino]propyl]carbamate?
tert-butyl N-[3-[[N-ethyl-N'-[[4-(morpholin-4-ylmethyl)phenyl]methyl]carbamimidoyl]amino]propyl]carbamate has a molecular weight of 433.60 g/mol, XLogP of 2.49, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[3-[[N-ethyl-N'-[[4-(morpholin-4-ylmethyl)phenyl]methyl]carbamimidoyl]amino]propyl]carbamate is sourced from PubChem (CID 111886915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).