1-(4-tert-butylphenyl)-3-[2-(2,5-dimethoxyphenyl)iminopropanehydrazonoyl]-1-methylurea

C23H31N5O3 — CID 169248204

IUPAC1-(4-tert-butylphenyl)-3-[2-(2,5-dimethoxyphenyl)iminopropanehydrazonoyl]-1-methylurea
SMILESCOc1ccc(OC)c(/N=C(C)/C(=N\N)NC(=O)N(C)c2ccc(C(C)(C)C)cc2)c1
InChIInChI=1S/C23H31N5O3/c1-15(25-19-14-18(30-6)12-13-20(19)31-7)21(27-24)26-22(29)28(5)17-10-8-16(9-11-17)23(2,3)4/h8-14H,24H2,1-7H3,(H,26,27,29)/b25-15+
InChIKeyRZSYWLGBGKNFCK-MFKUBSTISA-N
MW425.53 g/mol
LogP4.21
Rot. Bonds5

About 1-(4-tert-butylphenyl)-3-[2-(2,5-dimethoxyphenyl)iminopropanehydrazonoyl]-1-methylurea

1-(4-tert-butylphenyl)-3-[2-(2,5-dimethoxyphenyl)iminopropanehydrazonoyl]-1-methylurea (PubChem CID 169248204) has the molecular formula C23H31N5O3 and a molecular weight of 425.53 g/mol. Its IUPAC name is 1-(4-tert-butylphenyl)-3-[2-(2,5-dimethoxyphenyl)iminopropanehydrazonoyl]-1-methylurea.

Molecular Properties

Compound Name1-(4-tert-butylphenyl)-3-[2-(2,5-dimethoxyphenyl)iminopropanehydrazonoyl]-1-methylurea
PubChem CID169248204
Molecular FormulaC23H31N5O3
Molecular Weight425.53 g/mol
Exact Mass425.24
IUPAC Name1-(4-tert-butylphenyl)-3-[2-(2,5-dimethoxyphenyl)iminopropanehydrazonoyl]-1-methylurea
SMILESCOc1ccc(OC)c(/N=C(C)/C(=N\N)NC(=O)N(C)c2ccc(C(C)(C)C)cc2)c1
InChIInChI=1S/C23H31N5O3/c1-15(25-19-14-18(30-6)12-13-20(19)31-7)21(27-24)26-22(29)28(5)17-10-8-16(9-11-17)23(2,3)4/h8-14H,24H2,1-7H3,(H,26,27,29)/b25-15+
InChIKeyRZSYWLGBGKNFCK-MFKUBSTISA-N
XLogP4.21
TPSA101.54 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.53
LogP ≤ 54.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-[3-tert-butyl-5-[[(2E)-3-(2,5-dimethoxyphenyl)imino-2-hydrazinylidenebutanoyl]amino]phenoxy]acetic acid
CID 169248250
(2E)-N-[3-tert-butyl-5-(2-oxoethoxy)phenyl]-3-(2,5-dimethoxyphenyl)imino-2-hydrazinylidenebutanamide
CID 169248325
2-(2,5-dimethoxyphenyl)guanidine;methanesulfonic acid
CID 72716226
(2E)-N-[3-(8-bromooctoxy)-5-tert-butylphenyl]-3-(2,5-dimethoxyphenyl)imino-2-hydrazinylidenebutanamide
CID 169248048
1-(5-tert-butyl-2-methoxyphenyl)-1,3-dimethylurea
CID 115168970
N-[4-[(2,5-dimethoxyphenyl)sulfonyl-methylamino]phenyl]-N-methylacetamide
CID 113094905
N-(5-tert-butyl-2-methoxyphenyl)-N-methylcarbamoyl bromide
CID 115193389
1-(4-methoxyphenyl)-1,3-dimethylurea
CID 116655338
2-(2,5-dimethoxy-N-methylanilino)-2-methylpropanoic acid
CID 115127836
N'-(4-tert-butylbenzoyl)-2,5-dimethoxybenzohydrazide
CID 8639762
1-(diaminomethylidene)-2-(2,5-dimethoxyphenyl)guanidine
CID 2968809
N-(5-tert-butyl-2-methoxyphenyl)-2-hydroxy-N-methylacetamide
CID 115139672

Frequently Asked Questions

What is the IUPAC name of 1-(4-tert-butylphenyl)-3-[2-(2,5-dimethoxyphenyl)iminopropanehydrazonoyl]-1-methylurea?
The IUPAC name of 1-(4-tert-butylphenyl)-3-[2-(2,5-dimethoxyphenyl)iminopropanehydrazonoyl]-1-methylurea (CID 169248204) is 1-(4-tert-butylphenyl)-3-[2-(2,5-dimethoxyphenyl)iminopropanehydrazonoyl]-1-methylurea.
What is the SMILES notation for 1-(4-tert-butylphenyl)-3-[2-(2,5-dimethoxyphenyl)iminopropanehydrazonoyl]-1-methylurea?
The canonical SMILES for 1-(4-tert-butylphenyl)-3-[2-(2,5-dimethoxyphenyl)iminopropanehydrazonoyl]-1-methylurea is COc1ccc(OC)c(/N=C(C)/C(=N\N)NC(=O)N(C)c2ccc(C(C)(C)C)cc2)c1.
What is the InChIKey of 1-(4-tert-butylphenyl)-3-[2-(2,5-dimethoxyphenyl)iminopropanehydrazonoyl]-1-methylurea?
The InChIKey is RZSYWLGBGKNFCK-MFKUBSTISA-N. The full InChI is InChI=1S/C23H31N5O3/c1-15(25-19-14-18(30-6)12-13-20(19)31-7)21(27-24)26-22(29)28(5)17-10-8-16(9-11-17)23(2,3)4/h8-14H,24H2,1-7H3,(H,26,27,29)/b25-15+.
What are the key properties of 1-(4-tert-butylphenyl)-3-[2-(2,5-dimethoxyphenyl)iminopropanehydrazonoyl]-1-methylurea?
1-(4-tert-butylphenyl)-3-[2-(2,5-dimethoxyphenyl)iminopropanehydrazonoyl]-1-methylurea has a molecular weight of 425.53 g/mol, XLogP of 4.21, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-tert-butylphenyl)-3-[2-(2,5-dimethoxyphenyl)iminopropanehydrazonoyl]-1-methylurea is sourced from PubChem (CID 169248204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).