1-[4-[(1E,3Z)-1-amino-5-(morpholin-4-ylmethyl)hexa-1,3,5-trien-2-yl]naphthalen-1-yl]-3-(5-tert-butyl-2-methoxyphenyl)urea

C33H40N4O3 — CID 89260400

IUPAC1-[4-[(1E,3Z)-1-amino-5-(morpholin-4-ylmethyl)hexa-1,3,5-trien-2-yl]naphthalen-1-yl]-3-(5-tert-butyl-2-methoxyphenyl)urea
SMILESC=C(/C=C\C(=C/N)c1ccc(NC(=O)Nc2cc(C(C)(C)C)ccc2OC)c2ccccc12)CN1CCOCC1
InChIInChI=1S/C33H40N4O3/c1-23(22-37-16-18-40-19-17-37)10-11-24(21-34)26-13-14-29(28-9-7-6-8-27(26)28)35-32(38)36-30-20-25(33(2,3)4)12-15-31(30)39-5/h6-15,20-21H,1,16-19,22,34H2,2-5H3,(H2,35,36,38)/b11-10-,24-21+
InChIKeyKTSUBWRYPHKEQM-MMFYCHMTSA-N
MW540.71 g/mol
LogP6.53
Rot. Bonds8

About 1-[4-[(1E,3Z)-1-amino-5-(morpholin-4-ylmethyl)hexa-1,3,5-trien-2-yl]naphthalen-1-yl]-3-(5-tert-butyl-2-methoxyphenyl)urea

1-[4-[(1E,3Z)-1-amino-5-(morpholin-4-ylmethyl)hexa-1,3,5-trien-2-yl]naphthalen-1-yl]-3-(5-tert-butyl-2-methoxyphenyl)urea (PubChem CID 89260400) has the molecular formula C33H40N4O3 and a molecular weight of 540.71 g/mol. Its IUPAC name is 1-[4-[(1E,3Z)-1-amino-5-(morpholin-4-ylmethyl)hexa-1,3,5-trien-2-yl]naphthalen-1-yl]-3-(5-tert-butyl-2-methoxyphenyl)urea.

Molecular Properties

Compound Name1-[4-[(1E,3Z)-1-amino-5-(morpholin-4-ylmethyl)hexa-1,3,5-trien-2-yl]naphthalen-1-yl]-3-(5-tert-butyl-2-methoxyphenyl)urea
PubChem CID89260400
Molecular FormulaC33H40N4O3
Molecular Weight540.71 g/mol
Exact Mass540.31
IUPAC Name1-[4-[(1E,3Z)-1-amino-5-(morpholin-4-ylmethyl)hexa-1,3,5-trien-2-yl]naphthalen-1-yl]-3-(5-tert-butyl-2-methoxyphenyl)urea
SMILESC=C(/C=C\C(=C/N)c1ccc(NC(=O)Nc2cc(C(C)(C)C)ccc2OC)c2ccccc12)CN1CCOCC1
InChIInChI=1S/C33H40N4O3/c1-23(22-37-16-18-40-19-17-37)10-11-24(21-34)26-13-14-29(28-9-7-6-8-27(26)28)35-32(38)36-30-20-25(33(2,3)4)12-15-31(30)39-5/h6-15,20-21H,1,16-19,22,34H2,2-5H3,(H2,35,36,38)/b11-10-,24-21+
InChIKeyKTSUBWRYPHKEQM-MMFYCHMTSA-N
XLogP6.53
TPSA88.85 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500540.71
LogP ≤ 56.53
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 1-[4-[(1E,3Z)-1-amino-5-(morpholin-4-ylmethyl)hexa-1,3,5-trien-2-yl]naphthalen-1-yl]-3-(5-tert-butyl-2-methoxyphenyl)urea with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[4-[(1E,3Z)-1-amino-5-(morpholin-4-ylmethyl)hexa-1,3,5-trien-2-yl]naphthalen-1-yl]-3-(5-tert-butyl-2-methoxyphenyl)urea?
The IUPAC name of 1-[4-[(1E,3Z)-1-amino-5-(morpholin-4-ylmethyl)hexa-1,3,5-trien-2-yl]naphthalen-1-yl]-3-(5-tert-butyl-2-methoxyphenyl)urea (CID 89260400) is 1-[4-[(1E,3Z)-1-amino-5-(morpholin-4-ylmethyl)hexa-1,3,5-trien-2-yl]naphthalen-1-yl]-3-(5-tert-butyl-2-methoxyphenyl)urea.
What is the SMILES notation for 1-[4-[(1E,3Z)-1-amino-5-(morpholin-4-ylmethyl)hexa-1,3,5-trien-2-yl]naphthalen-1-yl]-3-(5-tert-butyl-2-methoxyphenyl)urea?
The canonical SMILES for 1-[4-[(1E,3Z)-1-amino-5-(morpholin-4-ylmethyl)hexa-1,3,5-trien-2-yl]naphthalen-1-yl]-3-(5-tert-butyl-2-methoxyphenyl)urea is C=C(/C=C\C(=C/N)c1ccc(NC(=O)Nc2cc(C(C)(C)C)ccc2OC)c2ccccc12)CN1CCOCC1.
What is the InChIKey of 1-[4-[(1E,3Z)-1-amino-5-(morpholin-4-ylmethyl)hexa-1,3,5-trien-2-yl]naphthalen-1-yl]-3-(5-tert-butyl-2-methoxyphenyl)urea?
The InChIKey is KTSUBWRYPHKEQM-MMFYCHMTSA-N. The full InChI is InChI=1S/C33H40N4O3/c1-23(22-37-16-18-40-19-17-37)10-11-24(21-34)26-13-14-29(28-9-7-6-8-27(26)28)35-32(38)36-30-20-25(33(2,3)4)12-15-31(30)39-5/h6-15,20-21H,1,16-19,22,34H2,2-5H3,(H2,35,36,38)/b11-10-,24-21+.
What are the key properties of 1-[4-[(1E,3Z)-1-amino-5-(morpholin-4-ylmethyl)hexa-1,3,5-trien-2-yl]naphthalen-1-yl]-3-(5-tert-butyl-2-methoxyphenyl)urea?
1-[4-[(1E,3Z)-1-amino-5-(morpholin-4-ylmethyl)hexa-1,3,5-trien-2-yl]naphthalen-1-yl]-3-(5-tert-butyl-2-methoxyphenyl)urea has a molecular weight of 540.71 g/mol, XLogP of 6.53, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(1E,3Z)-1-amino-5-(morpholin-4-ylmethyl)hexa-1,3,5-trien-2-yl]naphthalen-1-yl]-3-(5-tert-butyl-2-methoxyphenyl)urea is sourced from PubChem (CID 89260400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).