1-amino-3-[2-[[4-[(E)-3-(dimethylamino)prop-2-enoyl]-2-methylphenoxy]methyl]-3-methoxyphenyl]-1-methylurea

C22H28N4O4 — CID 129110080

IUPAC1-amino-3-[2-[[4-[(E)-3-(dimethylamino)prop-2-enoyl]-2-methylphenoxy]methyl]-3-methoxyphenyl]-1-methylurea
SMILESCOc1cccc(NC(=O)N(C)N)c1COc1ccc(C(=O)/C=C/N(C)C)cc1C
InChIInChI=1S/C22H28N4O4/c1-15-13-16(19(27)11-12-25(2)3)9-10-20(15)30-14-17-18(24-22(28)26(4)23)7-6-8-21(17)29-5/h6-13H,14,23H2,1-5H3,(H,24,28)/b12-11+
InChIKeyQQUGALHRJUUHKQ-VAWYXSNFSA-N
MW412.49 g/mol
LogP3.18
Rot. Bonds8

About 1-amino-3-[2-[[4-[(E)-3-(dimethylamino)prop-2-enoyl]-2-methylphenoxy]methyl]-3-methoxyphenyl]-1-methylurea

1-amino-3-[2-[[4-[(E)-3-(dimethylamino)prop-2-enoyl]-2-methylphenoxy]methyl]-3-methoxyphenyl]-1-methylurea (PubChem CID 129110080) has the molecular formula C22H28N4O4 and a molecular weight of 412.49 g/mol. Its IUPAC name is 1-amino-3-[2-[[4-[(E)-3-(dimethylamino)prop-2-enoyl]-2-methylphenoxy]methyl]-3-methoxyphenyl]-1-methylurea.

Molecular Properties

Compound Name1-amino-3-[2-[[4-[(E)-3-(dimethylamino)prop-2-enoyl]-2-methylphenoxy]methyl]-3-methoxyphenyl]-1-methylurea
PubChem CID129110080
Molecular FormulaC22H28N4O4
Molecular Weight412.49 g/mol
Exact Mass412.21
IUPAC Name1-amino-3-[2-[[4-[(E)-3-(dimethylamino)prop-2-enoyl]-2-methylphenoxy]methyl]-3-methoxyphenyl]-1-methylurea
SMILESCOc1cccc(NC(=O)N(C)N)c1COc1ccc(C(=O)/C=C/N(C)C)cc1C
InChIInChI=1S/C22H28N4O4/c1-15-13-16(19(27)11-12-25(2)3)9-10-20(15)30-14-17-18(24-22(28)26(4)23)7-6-8-21(17)29-5/h6-13H,14,23H2,1-5H3,(H,24,28)/b12-11+
InChIKeyQQUGALHRJUUHKQ-VAWYXSNFSA-N
XLogP3.18
TPSA97.13 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.49
LogP ≤ 53.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyl_hydrazine', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1-amino-3-[3-methoxy-2-[[2-methyl-4-(4-methylpyrazol-1-yl)phenoxy]methyl]phenyl]-1-methylurea
CID 129109863
1-amino-3-[3-methoxy-2-[[2-methyl-4-(3-methyl-1,5-dihydropyrazol-2-yl)phenoxy]methyl]phenyl]-1-methylurea
CID 129109811
1-amino-3-[2-[[4-(cyclopropanecarbonyl)-2-methylphenoxy]methyl]-3-methylphenyl]-1-methylurea
CID 129109909
1-[2-[[4-[(E)-3-(dimethylamino)prop-2-enoyl]-2-methylphenoxy]methyl]-3-methoxyphenyl]-4-methyltetrazol-5-one
CID 118236270
1-amino-1-methyl-3-[3-methyl-2-[[2-methyl-4-(C-methyl-N-phenylmethoxycarbonimidoyl)phenoxy]methyl]phenyl]urea
CID 144659552
1-[4-[[2-[amino(methyl)amino]-6-methoxyphenyl]methoxy]-3-methylphenyl]ethanone
CID 129110007
(E)-1-(3,4-dimethoxyphenyl)-3-(dimethylamino)prop-2-en-1-one
CID 1481362
1-amino-1-methyl-3-[2-[(2-methylphenoxy)methyl]-3-methylsulfanylphenyl]urea
CID 144597668
1-amino-1-methyl-3-[2-[(2-methylphenoxy)methyl]-3-methylsulfanylphenyl]urea;azane
CID 144597667
1-amino-3-[2-[(4-ethanimidoyl-2-methylphenoxy)methyl]phenyl]-1-methylurea;azane;methanol
CID 144659480
1,3-diamino-1-[3-methoxy-2-[[2-methyl-4-(2-methylpropanoyl)phenoxy]methyl]phenyl]-3-methylurea
CID 129109890
(Z)-3-(dimethylamino)-1-(3,4-dimethylphenyl)prop-2-en-1-one
CID 19616589

Frequently Asked Questions

What is the IUPAC name of 1-amino-3-[2-[[4-[(E)-3-(dimethylamino)prop-2-enoyl]-2-methylphenoxy]methyl]-3-methoxyphenyl]-1-methylurea?
The IUPAC name of 1-amino-3-[2-[[4-[(E)-3-(dimethylamino)prop-2-enoyl]-2-methylphenoxy]methyl]-3-methoxyphenyl]-1-methylurea (CID 129110080) is 1-amino-3-[2-[[4-[(E)-3-(dimethylamino)prop-2-enoyl]-2-methylphenoxy]methyl]-3-methoxyphenyl]-1-methylurea.
What is the SMILES notation for 1-amino-3-[2-[[4-[(E)-3-(dimethylamino)prop-2-enoyl]-2-methylphenoxy]methyl]-3-methoxyphenyl]-1-methylurea?
The canonical SMILES for 1-amino-3-[2-[[4-[(E)-3-(dimethylamino)prop-2-enoyl]-2-methylphenoxy]methyl]-3-methoxyphenyl]-1-methylurea is COc1cccc(NC(=O)N(C)N)c1COc1ccc(C(=O)/C=C/N(C)C)cc1C.
What is the InChIKey of 1-amino-3-[2-[[4-[(E)-3-(dimethylamino)prop-2-enoyl]-2-methylphenoxy]methyl]-3-methoxyphenyl]-1-methylurea?
The InChIKey is QQUGALHRJUUHKQ-VAWYXSNFSA-N. The full InChI is InChI=1S/C22H28N4O4/c1-15-13-16(19(27)11-12-25(2)3)9-10-20(15)30-14-17-18(24-22(28)26(4)23)7-6-8-21(17)29-5/h6-13H,14,23H2,1-5H3,(H,24,28)/b12-11+.
What are the key properties of 1-amino-3-[2-[[4-[(E)-3-(dimethylamino)prop-2-enoyl]-2-methylphenoxy]methyl]-3-methoxyphenyl]-1-methylurea?
1-amino-3-[2-[[4-[(E)-3-(dimethylamino)prop-2-enoyl]-2-methylphenoxy]methyl]-3-methoxyphenyl]-1-methylurea has a molecular weight of 412.49 g/mol, XLogP of 3.18, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-amino-3-[2-[[4-[(E)-3-(dimethylamino)prop-2-enoyl]-2-methylphenoxy]methyl]-3-methoxyphenyl]-1-methylurea is sourced from PubChem (CID 129110080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).