4-[(3-amino-7-phenylmethoxyquinolin-4-yl)amino]butyl-tert-butylcarbamic acid

C25H32N4O3 — CID 67050943

IUPAC4-[(3-amino-7-phenylmethoxyquinolin-4-yl)amino]butyl-tert-butylcarbamic acid
SMILESCC(C)(C)N(CCCCNc1c(N)cnc2cc(OCc3ccccc3)ccc12)C(=O)O
InChIInChI=1S/C25H32N4O3/c1-25(2,3)29(24(30)31)14-8-7-13-27-23-20-12-11-19(15-22(20)28-16-21(23)26)32-17-18-9-5-4-6-10-18/h4-6,9-12,15-16H,7-8,13-14,17,26H2,1-3H3,(H,27,28)(H,30,31)
InChIKeyYXUWTTJUHATAIY-UHFFFAOYSA-N
MW436.56 g/mol
LogP5.37
Rot. Bonds9

About 4-[(3-amino-7-phenylmethoxyquinolin-4-yl)amino]butyl-tert-butylcarbamic acid

4-[(3-amino-7-phenylmethoxyquinolin-4-yl)amino]butyl-tert-butylcarbamic acid (PubChem CID 67050943) has the molecular formula C25H32N4O3 and a molecular weight of 436.56 g/mol. Its IUPAC name is 4-[(3-amino-7-phenylmethoxyquinolin-4-yl)amino]butyl-tert-butylcarbamic acid.

Molecular Properties

Compound Name4-[(3-amino-7-phenylmethoxyquinolin-4-yl)amino]butyl-tert-butylcarbamic acid
PubChem CID67050943
Molecular FormulaC25H32N4O3
Molecular Weight436.56 g/mol
Exact Mass436.25
IUPAC Name4-[(3-amino-7-phenylmethoxyquinolin-4-yl)amino]butyl-tert-butylcarbamic acid
SMILESCC(C)(C)N(CCCCNc1c(N)cnc2cc(OCc3ccccc3)ccc12)C(=O)O
InChIInChI=1S/C25H32N4O3/c1-25(2,3)29(24(30)31)14-8-7-13-27-23-20-12-11-19(15-22(20)28-16-21(23)26)32-17-18-9-5-4-6-10-18/h4-6,9-12,15-16H,7-8,13-14,17,26H2,1-3H3,(H,27,28)(H,30,31)
InChIKeyYXUWTTJUHATAIY-UHFFFAOYSA-N
XLogP5.37
TPSA100.71 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500436.56
LogP ≤ 55.37
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-hydrazinyl-7-phenylmethoxyquinolin-3-amine
CID 69151433
4-N-[4-[(3-aminoquinolin-4-yl)amino]butyl]quinoline-3,4-diamine
CID 149004364
4-chloro-6-phenylmethoxyquinolin-3-amine
CID 102614162
(4-chloro-7-phenylmethoxyquinolin-3-yl)methanol
CID 169092914
1-benzofuran-5-yl-(4-chloro-7-phenylmethoxyquinolin-3-yl)methanone
CID 169092939
2,2-dimethyl-1-(4-phenylmethoxyphenyl)propan-1-one
CID 14125672
2-[(3-aminoquinolin-4-yl)amino]acetic acid
CID 103963211
benzyl N-tert-butyl-N-(4-iodobutyl)carbamate
CID 91363624
2-methyl-1-(2-methyl-7-phenylmethoxyimidazo[4,5-c]quinolin-1-yl)propan-2-ol
CID 123382300
methyl 1-(1-amino-2-methyl-1-oxopropan-2-yl)-6-phenylmethoxyindazole-3-carboxylate
CID 130229588
ethane;7-phenylmethoxy-3H-quinazolin-4-one
CID 136656815
1-[4-[2-[[3-cyano-7-[3-(dimethylamino)propoxy]quinolin-4-yl]amino]ethyl]phenyl]-3-phenylurea
CID 59268684

Frequently Asked Questions

What is the IUPAC name of 4-[(3-amino-7-phenylmethoxyquinolin-4-yl)amino]butyl-tert-butylcarbamic acid?
The IUPAC name of 4-[(3-amino-7-phenylmethoxyquinolin-4-yl)amino]butyl-tert-butylcarbamic acid (CID 67050943) is 4-[(3-amino-7-phenylmethoxyquinolin-4-yl)amino]butyl-tert-butylcarbamic acid.
What is the SMILES notation for 4-[(3-amino-7-phenylmethoxyquinolin-4-yl)amino]butyl-tert-butylcarbamic acid?
The canonical SMILES for 4-[(3-amino-7-phenylmethoxyquinolin-4-yl)amino]butyl-tert-butylcarbamic acid is CC(C)(C)N(CCCCNc1c(N)cnc2cc(OCc3ccccc3)ccc12)C(=O)O.
What is the InChIKey of 4-[(3-amino-7-phenylmethoxyquinolin-4-yl)amino]butyl-tert-butylcarbamic acid?
The InChIKey is YXUWTTJUHATAIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32N4O3/c1-25(2,3)29(24(30)31)14-8-7-13-27-23-20-12-11-19(15-22(20)28-16-21(23)26)32-17-18-9-5-4-6-10-18/h4-6,9-12,15-16H,7-8,13-14,17,26H2,1-3H3,(H,27,28)(H,30,31).
What are the key properties of 4-[(3-amino-7-phenylmethoxyquinolin-4-yl)amino]butyl-tert-butylcarbamic acid?
4-[(3-amino-7-phenylmethoxyquinolin-4-yl)amino]butyl-tert-butylcarbamic acid has a molecular weight of 436.56 g/mol, XLogP of 5.37, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3-amino-7-phenylmethoxyquinolin-4-yl)amino]butyl-tert-butylcarbamic acid is sourced from PubChem (CID 67050943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).