N-[3-[4-[(4-tert-butylphenyl)methylamino]butylamino]propyl]-N'-hydroxynonanediamide;dihydrobromide

C27H50Br2N4O3 — CID 24854578

IUPACN-[3-[4-[(4-tert-butylphenyl)methylamino]butylamino]propyl]-N'-hydroxynonanediamide;dihydrobromide
SMILESBr.Br.CC(C)(C)c1ccc(CNCCCCNCCCNC(=O)CCCCCCCC(=O)NO)cc1
InChIInChI=1S/C27H48N4O3.2BrH/c1-27(2,3)24-16-14-23(15-17-24)22-29-19-10-9-18-28-20-11-21-30-25(32)12-7-5-4-6-8-13-26(33)31-34;;/h14-17,28-29,34H,4-13,18-22H2,1-3H3,(H,30,32)(H,31,33);2*1H
InChIKeyMKIVFZCALALCIP-UHFFFAOYSA-N
MW638.53 g/mol
LogP5.34
Rot. Bonds19

About N-[3-[4-[(4-tert-butylphenyl)methylamino]butylamino]propyl]-N'-hydroxynonanediamide;dihydrobromide

N-[3-[4-[(4-tert-butylphenyl)methylamino]butylamino]propyl]-N'-hydroxynonanediamide;dihydrobromide (PubChem CID 24854578) has the molecular formula C27H50Br2N4O3 and a molecular weight of 638.53 g/mol. Its IUPAC name is N-[3-[4-[(4-tert-butylphenyl)methylamino]butylamino]propyl]-N'-hydroxynonanediamide;dihydrobromide.

Molecular Properties

Compound NameN-[3-[4-[(4-tert-butylphenyl)methylamino]butylamino]propyl]-N'-hydroxynonanediamide;dihydrobromide
PubChem CID24854578
Molecular FormulaC27H50Br2N4O3
Molecular Weight638.53 g/mol
Exact Mass636.22
IUPAC NameN-[3-[4-[(4-tert-butylphenyl)methylamino]butylamino]propyl]-N'-hydroxynonanediamide;dihydrobromide
SMILESBr.Br.CC(C)(C)c1ccc(CNCCCCNCCCNC(=O)CCCCCCCC(=O)NO)cc1
InChIInChI=1S/C27H48N4O3.2BrH/c1-27(2,3)24-16-14-23(15-17-24)22-29-19-10-9-18-28-20-11-21-30-25(32)12-7-5-4-6-8-13-26(33)31-34;;/h14-17,28-29,34H,4-13,18-22H2,1-3H3,(H,30,32)(H,31,33);2*1H
InChIKeyMKIVFZCALALCIP-UHFFFAOYSA-N
XLogP5.34
TPSA102.49 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds19
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500638.53
LogP ≤ 55.34
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[4-[[4-(dimethylamino)phenyl]methylamino]butyl]-N'-hydroxyhexanediamide
CID 11562024
4-[(4-tert-butylphenyl)methylamino]butanoic acid
CID 16770044
N-(3-aminopropyl)-5-(4-tert-butylphenyl)pentanamide
CID 119406266
N'-hydroxy-N-[3-[4-[(2-phenylphenyl)methylamino]butylamino]propyl]octanediamide
CID 24854364
7-amino-N-[2-(4-tert-butylphenyl)ethyl]heptanamide
CID 119706715
3,5-ditert-butyl-N-[2-[5-[(3,5-ditert-butylphenyl)methylamino]pentanoylamino]ethyl]benzamide
CID 102463139
N'-[(4-tert-butylphenyl)methyl]-N-methylbutane-1,4-diamine
CID 115201880
5-(4-tert-butylphenyl)-N-[2-(methylamino)ethyl]pentanamide;hydrochloride
CID 119501450
2-[(4-tert-butylphenyl)methylamino]-N-(3-phenylpropyl)acetamide
CID 118398481
N-[6-(hydroxyamino)-6-oxohexyl]octanamide
CID 155292893
tert-butyl N-[3-[4-[3-[[10-[3-[4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propylamino]butylamino]propylamino]-10-oxodecanoyl]amino]propylamino]butylamino]propyl]carbamate
CID 10190757
N'-hydroxy-N-[(4-methoxyphenyl)methyl]heptanediamide
CID 71661021

Frequently Asked Questions

What is the IUPAC name of N-[3-[4-[(4-tert-butylphenyl)methylamino]butylamino]propyl]-N'-hydroxynonanediamide;dihydrobromide?
The IUPAC name of N-[3-[4-[(4-tert-butylphenyl)methylamino]butylamino]propyl]-N'-hydroxynonanediamide;dihydrobromide (CID 24854578) is N-[3-[4-[(4-tert-butylphenyl)methylamino]butylamino]propyl]-N'-hydroxynonanediamide;dihydrobromide.
What is the SMILES notation for N-[3-[4-[(4-tert-butylphenyl)methylamino]butylamino]propyl]-N'-hydroxynonanediamide;dihydrobromide?
The canonical SMILES for N-[3-[4-[(4-tert-butylphenyl)methylamino]butylamino]propyl]-N'-hydroxynonanediamide;dihydrobromide is Br.Br.CC(C)(C)c1ccc(CNCCCCNCCCNC(=O)CCCCCCCC(=O)NO)cc1.
What is the InChIKey of N-[3-[4-[(4-tert-butylphenyl)methylamino]butylamino]propyl]-N'-hydroxynonanediamide;dihydrobromide?
The InChIKey is MKIVFZCALALCIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H48N4O3.2BrH/c1-27(2,3)24-16-14-23(15-17-24)22-29-19-10-9-18-28-20-11-21-30-25(32)12-7-5-4-6-8-13-26(33)31-34;;/h14-17,28-29,34H,4-13,18-22H2,1-3H3,(H,30,32)(H,31,33);2*1H.
What are the key properties of N-[3-[4-[(4-tert-butylphenyl)methylamino]butylamino]propyl]-N'-hydroxynonanediamide;dihydrobromide?
N-[3-[4-[(4-tert-butylphenyl)methylamino]butylamino]propyl]-N'-hydroxynonanediamide;dihydrobromide has a molecular weight of 638.53 g/mol, XLogP of 5.34, 19 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[4-[(4-tert-butylphenyl)methylamino]butylamino]propyl]-N'-hydroxynonanediamide;dihydrobromide is sourced from PubChem (CID 24854578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).