1-butan-2-yl-3-[4-[2-(4-methoxyanilino)ethylamino]phenyl]urea

C20H28N4O2 — CID 130268599

IUPAC1-butan-2-yl-3-[4-[2-(4-methoxyanilino)ethylamino]phenyl]urea
SMILESCCC(C)NC(=O)Nc1ccc(NCCNc2ccc(OC)cc2)cc1
InChIInChI=1S/C20H28N4O2/c1-4-15(2)23-20(25)24-18-7-5-16(6-8-18)21-13-14-22-17-9-11-19(26-3)12-10-17/h5-12,15,21-22H,4,13-14H2,1-3H3,(H2,23,24,25)
InChIKeyPUBBQAFHZFVMGX-UHFFFAOYSA-N
MW356.47 g/mol
LogP4.14
Rot. Bonds9

About 1-butan-2-yl-3-[4-[2-(4-methoxyanilino)ethylamino]phenyl]urea

1-butan-2-yl-3-[4-[2-(4-methoxyanilino)ethylamino]phenyl]urea (PubChem CID 130268599) has the molecular formula C20H28N4O2 and a molecular weight of 356.47 g/mol. Its IUPAC name is 1-butan-2-yl-3-[4-[2-(4-methoxyanilino)ethylamino]phenyl]urea.

Molecular Properties

Compound Name1-butan-2-yl-3-[4-[2-(4-methoxyanilino)ethylamino]phenyl]urea
PubChem CID130268599
Molecular FormulaC20H28N4O2
Molecular Weight356.47 g/mol
Exact Mass356.22
IUPAC Name1-butan-2-yl-3-[4-[2-(4-methoxyanilino)ethylamino]phenyl]urea
SMILESCCC(C)NC(=O)Nc1ccc(NCCNc2ccc(OC)cc2)cc1
InChIInChI=1S/C20H28N4O2/c1-4-15(2)23-20(25)24-18-7-5-16(6-8-18)21-13-14-22-17-9-11-19(26-3)12-10-17/h5-12,15,21-22H,4,13-14H2,1-3H3,(H2,23,24,25)
InChIKeyPUBBQAFHZFVMGX-UHFFFAOYSA-N
XLogP4.14
TPSA74.42 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.47
LogP ≤ 54.14
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

1-butan-2-yl-3-[4-(2-methoxyethoxy)phenyl]urea
CID 47202620
1-(4-methoxyphenyl)-3-propan-2-ylurea
CID 4616042
1-butan-2-yl-3-[4-[5-(4-methoxyphenyl)-1,2,4-oxadiazol-3-yl]phenyl]urea
CID 50778382
N-[(2S)-butan-2-yl]-4-[(4-methoxybenzoyl)amino]benzamide
CID 42427383
methyl (2S,3R)-2-[(4-methoxyphenyl)carbamoylamino]-3-methylpentanoate
CID 944653
2-[(4-methoxyphenyl)carbamoylamino]butanoic acid
CID 43469978
1-(4-methoxyphenyl)-3-[(2S)-4-methylsulfonylbutan-2-yl]urea
CID 70988210
1-(4-methoxyphenyl)-3-[1-[(4-methoxyphenyl)carbamoylamino]pentan-3-yl]urea
CID 55629361
N-[2-(4-methoxyanilino)ethyl]propanamide
CID 12709131
1,3-bis(4-methoxyphenyl)urea
CID 139045428
1-(4-methoxyphenyl)-3-(1-phenylpropyl)urea
CID 6469359
1-[(2S)-butan-2-yl]-3-(4-methylsulfanylphenyl)urea
CID 51945610

Frequently Asked Questions

What is the IUPAC name of 1-butan-2-yl-3-[4-[2-(4-methoxyanilino)ethylamino]phenyl]urea?
The IUPAC name of 1-butan-2-yl-3-[4-[2-(4-methoxyanilino)ethylamino]phenyl]urea (CID 130268599) is 1-butan-2-yl-3-[4-[2-(4-methoxyanilino)ethylamino]phenyl]urea.
What is the SMILES notation for 1-butan-2-yl-3-[4-[2-(4-methoxyanilino)ethylamino]phenyl]urea?
The canonical SMILES for 1-butan-2-yl-3-[4-[2-(4-methoxyanilino)ethylamino]phenyl]urea is CCC(C)NC(=O)Nc1ccc(NCCNc2ccc(OC)cc2)cc1.
What is the InChIKey of 1-butan-2-yl-3-[4-[2-(4-methoxyanilino)ethylamino]phenyl]urea?
The InChIKey is PUBBQAFHZFVMGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28N4O2/c1-4-15(2)23-20(25)24-18-7-5-16(6-8-18)21-13-14-22-17-9-11-19(26-3)12-10-17/h5-12,15,21-22H,4,13-14H2,1-3H3,(H2,23,24,25).
What are the key properties of 1-butan-2-yl-3-[4-[2-(4-methoxyanilino)ethylamino]phenyl]urea?
1-butan-2-yl-3-[4-[2-(4-methoxyanilino)ethylamino]phenyl]urea has a molecular weight of 356.47 g/mol, XLogP of 4.14, 9 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butan-2-yl-3-[4-[2-(4-methoxyanilino)ethylamino]phenyl]urea is sourced from PubChem (CID 130268599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).