N-(5-aminopentyl)-12-[(6-chloro-2-methoxyacridin-9-yl)amino]dodecanamide

C31H45ClN4O2 — CID 11513031

IUPACN-(5-aminopentyl)-12-[(6-chloro-2-methoxyacridin-9-yl)amino]dodecanamide
SMILESCOc1ccc2nc3cc(Cl)ccc3c(NCCCCCCCCCCCC(=O)NCCCCCN)c2c1
InChIInChI=1S/C31H45ClN4O2/c1-38-25-16-18-28-27(23-25)31(26-17-15-24(32)22-29(26)36-28)35-21-12-8-6-4-2-3-5-7-10-14-30(37)34-20-13-9-11-19-33/h15-18,22-23H,2-14,19-21,33H2,1H3,(H,34,37)(H,35,36)
InChIKeyGDSAZUPGTVJBHN-UHFFFAOYSA-N
MW541.18 g/mol
LogP7.61
Rot. Bonds19

About N-(5-aminopentyl)-12-[(6-chloro-2-methoxyacridin-9-yl)amino]dodecanamide

N-(5-aminopentyl)-12-[(6-chloro-2-methoxyacridin-9-yl)amino]dodecanamide (PubChem CID 11513031) has the molecular formula C31H45ClN4O2 and a molecular weight of 541.18 g/mol. Its IUPAC name is N-(5-aminopentyl)-12-[(6-chloro-2-methoxyacridin-9-yl)amino]dodecanamide.

Molecular Properties

Compound NameN-(5-aminopentyl)-12-[(6-chloro-2-methoxyacridin-9-yl)amino]dodecanamide
PubChem CID11513031
Molecular FormulaC31H45ClN4O2
Molecular Weight541.18 g/mol
Exact Mass540.32
IUPAC NameN-(5-aminopentyl)-12-[(6-chloro-2-methoxyacridin-9-yl)amino]dodecanamide
SMILESCOc1ccc2nc3cc(Cl)ccc3c(NCCCCCCCCCCCC(=O)NCCCCCN)c2c1
InChIInChI=1S/C31H45ClN4O2/c1-38-25-16-18-28-27(23-25)31(26-17-15-24(32)22-29(26)36-28)35-21-12-8-6-4-2-3-5-7-10-14-30(37)34-20-13-9-11-19-33/h15-18,22-23H,2-14,19-21,33H2,1H3,(H,34,37)(H,35,36)
InChIKeyGDSAZUPGTVJBHN-UHFFFAOYSA-N
XLogP7.61
TPSA89.27 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds19
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500541.18
LogP ≤ 57.61
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'amino_acridine_A(46)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Related Compounds

N'-(6-chloro-2-methoxyacridin-9-yl)heptane-1,7-diamine
CID 511167
N,N'-bis(6-chloro-2-methoxyacridin-9-yl)nonane-1,9-diamine
CID 158996243
6-chloro-2-methoxy-N-octylacridin-9-amine
CID 44537218
2-[[2-[8-[(6-chloro-2-methoxyacridin-9-yl)amino]octylamino]-2-oxoethyl]-[2-(dicarboxyamino)ethyl]amino]acetic acid
CID 11157943
N-(6-chloro-2-methoxyacridin-9-yl)-N'-[11-[(6-chloro-2-methoxyacridin-9-yl)amino]undecyl]-N'-methylpentadecane-1,15-diamine
CID 154727097
N-butyl-6-chloro-2-methoxyacridin-9-amine;ethane
CID 166169543
6-chloro-9-[2-[(6-chloro-2-methoxyacridin-9-yl)amino]ethylamino]acridin-2-ol;bis(2,2,2-trifluoroacetic acid)
CID 21198481
N-(6-chloro-2-methoxyacridin-9-yl)-N',N'-diethylhexane-1,6-diamine
CID 15329153
ethyl 2-[2-[bis(ethoxycarbonyl)amino]ethyl-[2-[4-[(6-chloro-2-methoxyacridin-9-yl)amino]butylamino]-2-oxoethyl]amino]acetate
CID 11456552
N-(6-chloro-2-methoxyacridin-9-yl)-N',N'-diethylbutane-1,4-diamine
CID 22709
ethyl N-[2-[bis(ethoxycarbonyl)amino]ethyl]-N-[2-[2-[(6-chloro-2-methoxyacridin-9-yl)amino]ethylamino]-2-oxoethyl]carbamate
CID 11319525
N-(6-chloro-2-methoxyacridin-9-yl)-N'-methoxy-N'-methylethane-1,2-diamine
CID 170597932

Frequently Asked Questions

What is the IUPAC name of N-(5-aminopentyl)-12-[(6-chloro-2-methoxyacridin-9-yl)amino]dodecanamide?
The IUPAC name of N-(5-aminopentyl)-12-[(6-chloro-2-methoxyacridin-9-yl)amino]dodecanamide (CID 11513031) is N-(5-aminopentyl)-12-[(6-chloro-2-methoxyacridin-9-yl)amino]dodecanamide.
What is the SMILES notation for N-(5-aminopentyl)-12-[(6-chloro-2-methoxyacridin-9-yl)amino]dodecanamide?
The canonical SMILES for N-(5-aminopentyl)-12-[(6-chloro-2-methoxyacridin-9-yl)amino]dodecanamide is COc1ccc2nc3cc(Cl)ccc3c(NCCCCCCCCCCCC(=O)NCCCCCN)c2c1.
What is the InChIKey of N-(5-aminopentyl)-12-[(6-chloro-2-methoxyacridin-9-yl)amino]dodecanamide?
The InChIKey is GDSAZUPGTVJBHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H45ClN4O2/c1-38-25-16-18-28-27(23-25)31(26-17-15-24(32)22-29(26)36-28)35-21-12-8-6-4-2-3-5-7-10-14-30(37)34-20-13-9-11-19-33/h15-18,22-23H,2-14,19-21,33H2,1H3,(H,34,37)(H,35,36).
What are the key properties of N-(5-aminopentyl)-12-[(6-chloro-2-methoxyacridin-9-yl)amino]dodecanamide?
N-(5-aminopentyl)-12-[(6-chloro-2-methoxyacridin-9-yl)amino]dodecanamide has a molecular weight of 541.18 g/mol, XLogP of 7.61, 19 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-aminopentyl)-12-[(6-chloro-2-methoxyacridin-9-yl)amino]dodecanamide is sourced from PubChem (CID 11513031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).