tert-butyl N-[4-[[1-[2-amino-4-methoxy-5-(2-morpholin-4-ylethoxy)anilino]-2-[amino(methyl)amino]propylidene]amino]butyl]carbamate

C26H47N7O5 — CID 142406634

IUPACtert-butyl N-[4-[[1-[2-amino-4-methoxy-5-(2-morpholin-4-ylethoxy)anilino]-2-[amino(methyl)amino]propylidene]amino]butyl]carbamate
SMILESCOc1cc(N)c(N/C(=N/CCCCNC(=O)OC(C)(C)C)C(C)N(C)N)cc1OCCN1CCOCC1
InChIInChI=1S/C26H47N7O5/c1-19(32(5)28)24(29-9-7-8-10-30-25(34)38-26(2,3)4)31-21-18-23(22(35-6)17-20(21)27)37-16-13-33-11-14-36-15-12-33/h17-19H,7-16,27-28H2,1-6H3,(H,29,31)(H,30,34)
InChIKeyYYSZKTWYNJCRNC-UHFFFAOYSA-N
MW537.71 g/mol
LogP2.30
Rot. Bonds13

About tert-butyl N-[4-[[1-[2-amino-4-methoxy-5-(2-morpholin-4-ylethoxy)anilino]-2-[amino(methyl)amino]propylidene]amino]butyl]carbamate

tert-butyl N-[4-[[1-[2-amino-4-methoxy-5-(2-morpholin-4-ylethoxy)anilino]-2-[amino(methyl)amino]propylidene]amino]butyl]carbamate (PubChem CID 142406634) has the molecular formula C26H47N7O5 and a molecular weight of 537.71 g/mol. Its IUPAC name is tert-butyl N-[4-[[1-[2-amino-4-methoxy-5-(2-morpholin-4-ylethoxy)anilino]-2-[amino(methyl)amino]propylidene]amino]butyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[4-[[1-[2-amino-4-methoxy-5-(2-morpholin-4-ylethoxy)anilino]-2-[amino(methyl)amino]propylidene]amino]butyl]carbamate
PubChem CID142406634
Molecular FormulaC26H47N7O5
Molecular Weight537.71 g/mol
Exact Mass537.36
IUPAC Nametert-butyl N-[4-[[1-[2-amino-4-methoxy-5-(2-morpholin-4-ylethoxy)anilino]-2-[amino(methyl)amino]propylidene]amino]butyl]carbamate
SMILESCOc1cc(N)c(N/C(=N/CCCCNC(=O)OC(C)(C)C)C(C)N(C)N)cc1OCCN1CCOCC1
InChIInChI=1S/C26H47N7O5/c1-19(32(5)28)24(29-9-7-8-10-30-25(34)38-26(2,3)4)31-21-18-23(22(35-6)17-20(21)27)37-16-13-33-11-14-36-15-12-33/h17-19H,7-16,27-28H2,1-6H3,(H,29,31)(H,30,34)
InChIKeyYYSZKTWYNJCRNC-UHFFFAOYSA-N
XLogP2.30
TPSA148.93 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds13
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500537.71
LogP ≤ 52.30
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze tert-butyl N-[4-[[1-[2-amino-4-methoxy-5-(2-morpholin-4-ylethoxy)anilino]-2-[amino(methyl)amino]propylidene]amino]butyl]carbamate with MolForge

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[4-[[1-[2-amino-4-methoxy-5-(2-morpholin-4-ylethoxy)anilino]-2-[amino(methyl)amino]propylidene]amino]butyl]carbamate?
The IUPAC name of tert-butyl N-[4-[[1-[2-amino-4-methoxy-5-(2-morpholin-4-ylethoxy)anilino]-2-[amino(methyl)amino]propylidene]amino]butyl]carbamate (CID 142406634) is tert-butyl N-[4-[[1-[2-amino-4-methoxy-5-(2-morpholin-4-ylethoxy)anilino]-2-[amino(methyl)amino]propylidene]amino]butyl]carbamate.
What is the SMILES notation for tert-butyl N-[4-[[1-[2-amino-4-methoxy-5-(2-morpholin-4-ylethoxy)anilino]-2-[amino(methyl)amino]propylidene]amino]butyl]carbamate?
The canonical SMILES for tert-butyl N-[4-[[1-[2-amino-4-methoxy-5-(2-morpholin-4-ylethoxy)anilino]-2-[amino(methyl)amino]propylidene]amino]butyl]carbamate is COc1cc(N)c(N/C(=N/CCCCNC(=O)OC(C)(C)C)C(C)N(C)N)cc1OCCN1CCOCC1.
What is the InChIKey of tert-butyl N-[4-[[1-[2-amino-4-methoxy-5-(2-morpholin-4-ylethoxy)anilino]-2-[amino(methyl)amino]propylidene]amino]butyl]carbamate?
The InChIKey is YYSZKTWYNJCRNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H47N7O5/c1-19(32(5)28)24(29-9-7-8-10-30-25(34)38-26(2,3)4)31-21-18-23(22(35-6)17-20(21)27)37-16-13-33-11-14-36-15-12-33/h17-19H,7-16,27-28H2,1-6H3,(H,29,31)(H,30,34).
What are the key properties of tert-butyl N-[4-[[1-[2-amino-4-methoxy-5-(2-morpholin-4-ylethoxy)anilino]-2-[amino(methyl)amino]propylidene]amino]butyl]carbamate?
tert-butyl N-[4-[[1-[2-amino-4-methoxy-5-(2-morpholin-4-ylethoxy)anilino]-2-[amino(methyl)amino]propylidene]amino]butyl]carbamate has a molecular weight of 537.71 g/mol, XLogP of 2.30, 13 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[4-[[1-[2-amino-4-methoxy-5-(2-morpholin-4-ylethoxy)anilino]-2-[amino(methyl)amino]propylidene]amino]butyl]carbamate is sourced from PubChem (CID 142406634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).