2-[4-(4-chlorobenzoyl)phenoxy]-N-[4-(diaminomethylideneamino)butyl]-2-methylpropanamide

C22H27ClN4O3 — CID 25141661

IUPAC2-[4-(4-chlorobenzoyl)phenoxy]-N-[4-(diaminomethylideneamino)butyl]-2-methylpropanamide
SMILESCC(C)(Oc1ccc(C(=O)c2ccc(Cl)cc2)cc1)C(=O)NCCCCN=C(N)N
InChIInChI=1S/C22H27ClN4O3/c1-22(2,20(29)26-13-3-4-14-27-21(24)25)30-18-11-7-16(8-12-18)19(28)15-5-9-17(23)10-6-15/h5-12H,3-4,13-14H2,1-2H3,(H,26,29)(H4,24,25,27)
InChIKeyQLNXRIMQPASTGT-UHFFFAOYSA-N
MW430.94 g/mol
LogP2.90
Rot. Bonds10

About 2-[4-(4-chlorobenzoyl)phenoxy]-N-[4-(diaminomethylideneamino)butyl]-2-methylpropanamide

2-[4-(4-chlorobenzoyl)phenoxy]-N-[4-(diaminomethylideneamino)butyl]-2-methylpropanamide (PubChem CID 25141661) has the molecular formula C22H27ClN4O3 and a molecular weight of 430.94 g/mol. Its IUPAC name is 2-[4-(4-chlorobenzoyl)phenoxy]-N-[4-(diaminomethylideneamino)butyl]-2-methylpropanamide.

Molecular Properties

Compound Name2-[4-(4-chlorobenzoyl)phenoxy]-N-[4-(diaminomethylideneamino)butyl]-2-methylpropanamide
PubChem CID25141661
Molecular FormulaC22H27ClN4O3
Molecular Weight430.94 g/mol
Exact Mass430.18
IUPAC Name2-[4-(4-chlorobenzoyl)phenoxy]-N-[4-(diaminomethylideneamino)butyl]-2-methylpropanamide
SMILESCC(C)(Oc1ccc(C(=O)c2ccc(Cl)cc2)cc1)C(=O)NCCCCN=C(N)N
InChIInChI=1S/C22H27ClN4O3/c1-22(2,20(29)26-13-3-4-14-27-21(24)25)30-18-11-7-16(8-12-18)19(28)15-5-9-17(23)10-6-15/h5-12H,3-4,13-14H2,1-2H3,(H,26,29)(H4,24,25,27)
InChIKeyQLNXRIMQPASTGT-UHFFFAOYSA-N
XLogP2.90
TPSA119.80 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.94
LogP ≤ 52.90
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

N-(2-aminoethyl)-2-[4-(4-chlorobenzoyl)phenoxy]-2-methylpropanamide
CID 58219036
2-[4-(4-chlorobenzoyl)phenoxy]-N-(2-hydroxyethyl)-2-methylpropanamide
CID 154646221
2-(4-chlorophenoxy)-N-(6-hydroxyhexyl)-2-methylpropanamide
CID 103919455
N'-[7-[4-(4-chlorobenzoyl)phenoxy]-7-methyl-6-oxooctyl]ethanimidamide
CID 58329090
2-[4-(4-chlorobenzoyl)phenoxy]-2-methyl-N-(pyridin-4-ylmethyl)propanamide
CID 154646142
2-[4-(4-chlorobenzoyl)phenoxy]-N-[2-(4-hydroxyphenyl)-2-oxoethyl]-2-methylpropanamide
CID 71499301
3-[[2-(4-chlorophenoxy)-2-methylpropanoyl]amino]propanoic acid
CID 43092383
2-(4-chlorophenoxy)-N-[(4-chlorophenyl)methyl]-2-methylpropanamide
CID 2597715
4-[[[2-(4-chlorophenoxy)-2-methylpropanoyl]amino]methyl]benzoic acid
CID 28677125
[3-[[2-[4-(4-chlorobenzoyl)phenoxy]-2-methylpropanoyl]amino]-2,2-dimethylpropyl] nitrate
CID 25143517
methyl 6-[[2-[4-(4-chlorobenzoyl)phenoxy]-2-methylpropanoyl]amino]-2-[[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]amino]hexanoate
CID 67093954
(4Z,7Z,10Z,13Z,16Z,19Z)-N-[3-[2-[[2-[4-(4-chlorobenzoyl)phenoxy]-2-methylpropanoyl]amino]ethylamino]propyl]docosa-4,7,10,13,16,19-hexaenamide
CID 67093578

Frequently Asked Questions

What is the IUPAC name of 2-[4-(4-chlorobenzoyl)phenoxy]-N-[4-(diaminomethylideneamino)butyl]-2-methylpropanamide?
The IUPAC name of 2-[4-(4-chlorobenzoyl)phenoxy]-N-[4-(diaminomethylideneamino)butyl]-2-methylpropanamide (CID 25141661) is 2-[4-(4-chlorobenzoyl)phenoxy]-N-[4-(diaminomethylideneamino)butyl]-2-methylpropanamide.
What is the SMILES notation for 2-[4-(4-chlorobenzoyl)phenoxy]-N-[4-(diaminomethylideneamino)butyl]-2-methylpropanamide?
The canonical SMILES for 2-[4-(4-chlorobenzoyl)phenoxy]-N-[4-(diaminomethylideneamino)butyl]-2-methylpropanamide is CC(C)(Oc1ccc(C(=O)c2ccc(Cl)cc2)cc1)C(=O)NCCCCN=C(N)N.
What is the InChIKey of 2-[4-(4-chlorobenzoyl)phenoxy]-N-[4-(diaminomethylideneamino)butyl]-2-methylpropanamide?
The InChIKey is QLNXRIMQPASTGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27ClN4O3/c1-22(2,20(29)26-13-3-4-14-27-21(24)25)30-18-11-7-16(8-12-18)19(28)15-5-9-17(23)10-6-15/h5-12H,3-4,13-14H2,1-2H3,(H,26,29)(H4,24,25,27).
What are the key properties of 2-[4-(4-chlorobenzoyl)phenoxy]-N-[4-(diaminomethylideneamino)butyl]-2-methylpropanamide?
2-[4-(4-chlorobenzoyl)phenoxy]-N-[4-(diaminomethylideneamino)butyl]-2-methylpropanamide has a molecular weight of 430.94 g/mol, XLogP of 2.90, 10 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(4-chlorobenzoyl)phenoxy]-N-[4-(diaminomethylideneamino)butyl]-2-methylpropanamide is sourced from PubChem (CID 25141661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).