1-[3-[[2-(aminomethyl)-N-ethyl-5-(3-morpholin-4-ylpropoxy)anilino]methyl]phenyl]-3-ethylurea

C26H39N5O3 — CID 90704025

IUPAC1-[3-[[2-(aminomethyl)-N-ethyl-5-(3-morpholin-4-ylpropoxy)anilino]methyl]phenyl]-3-ethylurea
SMILESCCNC(=O)Nc1cccc(CN(CC)c2cc(OCCCN3CCOCC3)ccc2CN)c1
InChIInChI=1S/C26H39N5O3/c1-3-28-26(32)29-23-8-5-7-21(17-23)20-31(4-2)25-18-24(10-9-22(25)19-27)34-14-6-11-30-12-15-33-16-13-30/h5,7-10,17-18H,3-4,6,11-16,19-20,27H2,1-2H3,(H2,28,29,32)
InChIKeyJTDXFCGNVBHDPG-UHFFFAOYSA-N
MW469.63 g/mol
LogP3.41
Rot. Bonds12

About 1-[3-[[2-(aminomethyl)-N-ethyl-5-(3-morpholin-4-ylpropoxy)anilino]methyl]phenyl]-3-ethylurea

1-[3-[[2-(aminomethyl)-N-ethyl-5-(3-morpholin-4-ylpropoxy)anilino]methyl]phenyl]-3-ethylurea (PubChem CID 90704025) has the molecular formula C26H39N5O3 and a molecular weight of 469.63 g/mol. Its IUPAC name is 1-[3-[[2-(aminomethyl)-N-ethyl-5-(3-morpholin-4-ylpropoxy)anilino]methyl]phenyl]-3-ethylurea.

Molecular Properties

Compound Name1-[3-[[2-(aminomethyl)-N-ethyl-5-(3-morpholin-4-ylpropoxy)anilino]methyl]phenyl]-3-ethylurea
PubChem CID90704025
Molecular FormulaC26H39N5O3
Molecular Weight469.63 g/mol
Exact Mass469.31
IUPAC Name1-[3-[[2-(aminomethyl)-N-ethyl-5-(3-morpholin-4-ylpropoxy)anilino]methyl]phenyl]-3-ethylurea
SMILESCCNC(=O)Nc1cccc(CN(CC)c2cc(OCCCN3CCOCC3)ccc2CN)c1
InChIInChI=1S/C26H39N5O3/c1-3-28-26(32)29-23-8-5-7-21(17-23)20-31(4-2)25-18-24(10-9-22(25)19-27)34-14-6-11-30-12-15-33-16-13-30/h5,7-10,17-18H,3-4,6,11-16,19-20,27H2,1-2H3,(H2,28,29,32)
InChIKeyJTDXFCGNVBHDPG-UHFFFAOYSA-N
XLogP3.41
TPSA92.09 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.63
LogP ≤ 53.41
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[3-[[2-(aminomethyl)-N-ethyl-5-(3-morpholin-4-ylpropoxy)anilino]methyl]phenyl]-3-ethylurea?
The IUPAC name of 1-[3-[[2-(aminomethyl)-N-ethyl-5-(3-morpholin-4-ylpropoxy)anilino]methyl]phenyl]-3-ethylurea (CID 90704025) is 1-[3-[[2-(aminomethyl)-N-ethyl-5-(3-morpholin-4-ylpropoxy)anilino]methyl]phenyl]-3-ethylurea.
What is the SMILES notation for 1-[3-[[2-(aminomethyl)-N-ethyl-5-(3-morpholin-4-ylpropoxy)anilino]methyl]phenyl]-3-ethylurea?
The canonical SMILES for 1-[3-[[2-(aminomethyl)-N-ethyl-5-(3-morpholin-4-ylpropoxy)anilino]methyl]phenyl]-3-ethylurea is CCNC(=O)Nc1cccc(CN(CC)c2cc(OCCCN3CCOCC3)ccc2CN)c1.
What is the InChIKey of 1-[3-[[2-(aminomethyl)-N-ethyl-5-(3-morpholin-4-ylpropoxy)anilino]methyl]phenyl]-3-ethylurea?
The InChIKey is JTDXFCGNVBHDPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H39N5O3/c1-3-28-26(32)29-23-8-5-7-21(17-23)20-31(4-2)25-18-24(10-9-22(25)19-27)34-14-6-11-30-12-15-33-16-13-30/h5,7-10,17-18H,3-4,6,11-16,19-20,27H2,1-2H3,(H2,28,29,32).
What are the key properties of 1-[3-[[2-(aminomethyl)-N-ethyl-5-(3-morpholin-4-ylpropoxy)anilino]methyl]phenyl]-3-ethylurea?
1-[3-[[2-(aminomethyl)-N-ethyl-5-(3-morpholin-4-ylpropoxy)anilino]methyl]phenyl]-3-ethylurea has a molecular weight of 469.63 g/mol, XLogP of 3.41, 12 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[[2-(aminomethyl)-N-ethyl-5-(3-morpholin-4-ylpropoxy)anilino]methyl]phenyl]-3-ethylurea is sourced from PubChem (CID 90704025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).