1-benzyl-3-[3-[5-[3-(benzylcarbamoylamino)propylamino]pentylamino]propyl]urea;dihydrochloride

C27H44Cl2N6O2 — CID 127052927

IUPAC1-benzyl-3-[3-[5-[3-(benzylcarbamoylamino)propylamino]pentylamino]propyl]urea;dihydrochloride
SMILESCl.Cl.O=C(NCCCNCCCCCNCCCNC(=O)NCc1ccccc1)NCc1ccccc1
InChIInChI=1S/C27H42N6O2.2ClH/c34-26(32-22-24-12-4-1-5-13-24)30-20-10-18-28-16-8-3-9-17-29-19-11-21-31-27(35)33-23-25-14-6-2-7-15-25;;/h1-2,4-7,12-15,28-29H,3,8-11,16-23H2,(H2,30,32,34)(H2,31,33,35);2*1H
InChIKeyKKFNBBAAEBBLEO-UHFFFAOYSA-N
MW555.60 g/mol
LogP3.96
Rot. Bonds18

About 1-benzyl-3-[3-[5-[3-(benzylcarbamoylamino)propylamino]pentylamino]propyl]urea;dihydrochloride

1-benzyl-3-[3-[5-[3-(benzylcarbamoylamino)propylamino]pentylamino]propyl]urea;dihydrochloride (PubChem CID 127052927) has the molecular formula C27H44Cl2N6O2 and a molecular weight of 555.60 g/mol. Its IUPAC name is 1-benzyl-3-[3-[5-[3-(benzylcarbamoylamino)propylamino]pentylamino]propyl]urea;dihydrochloride.

Molecular Properties

Compound Name1-benzyl-3-[3-[5-[3-(benzylcarbamoylamino)propylamino]pentylamino]propyl]urea;dihydrochloride
PubChem CID127052927
Molecular FormulaC27H44Cl2N6O2
Molecular Weight555.60 g/mol
Exact Mass554.29
IUPAC Name1-benzyl-3-[3-[5-[3-(benzylcarbamoylamino)propylamino]pentylamino]propyl]urea;dihydrochloride
SMILESCl.Cl.O=C(NCCCNCCCCCNCCCNC(=O)NCc1ccccc1)NCc1ccccc1
InChIInChI=1S/C27H42N6O2.2ClH/c34-26(32-22-24-12-4-1-5-13-24)30-20-10-18-28-16-8-3-9-17-29-19-11-21-31-27(35)33-23-25-14-6-2-7-15-25;;/h1-2,4-7,12-15,28-29H,3,8-11,16-23H2,(H2,30,32,34)(H2,31,33,35);2*1H
InChIKeyKKFNBBAAEBBLEO-UHFFFAOYSA-N
XLogP3.96
TPSA106.32 Ų
H-Bond Donors6
H-Bond Acceptors4
Rotatable Bonds18
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500555.60
LogP ≤ 53.96
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-benzyl-3-[3-[5-[3-(benzylcarbamoylamino)propylamino]pentylamino]propyl]urea;hydrochloride
CID 118728395
1-benzyl-3-(5-hydroxypentyl)urea
CID 108871315
1-benzyl-3-(3-hydroxypropyl)urea
CID 11298735
5-(benzylcarbamoylamino)pentanamide
CID 106235188
4-(benzylcarbamoylamino)butylphosphonic acid
CID 167094446
1-benzyl-3-[2-(methylamino)ethyl]urea;hydrochloride
CID 155817741
N,N'-bis[5-(benzylamino)pentyl]hexane-1,6-diamine;tetrahydrochloride
CID 72715173
1-benzyl-3-(4-isothiocyanatobutyl)urea
CID 155519311
N-[3-(2-phenylethylcarbamoylamino)propyl]formamide
CID 108888088
3-(benzylcarbamoylamino)propyl dihydrogen phosphate
CID 153200062
1-benzyl-3-[3-(N-methylanilino)propyl]urea
CID 3497237
1-benzyl-3-but-3-ynylurea
CID 56765727

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-3-[3-[5-[3-(benzylcarbamoylamino)propylamino]pentylamino]propyl]urea;dihydrochloride?
The IUPAC name of 1-benzyl-3-[3-[5-[3-(benzylcarbamoylamino)propylamino]pentylamino]propyl]urea;dihydrochloride (CID 127052927) is 1-benzyl-3-[3-[5-[3-(benzylcarbamoylamino)propylamino]pentylamino]propyl]urea;dihydrochloride.
What is the SMILES notation for 1-benzyl-3-[3-[5-[3-(benzylcarbamoylamino)propylamino]pentylamino]propyl]urea;dihydrochloride?
The canonical SMILES for 1-benzyl-3-[3-[5-[3-(benzylcarbamoylamino)propylamino]pentylamino]propyl]urea;dihydrochloride is Cl.Cl.O=C(NCCCNCCCCCNCCCNC(=O)NCc1ccccc1)NCc1ccccc1.
What is the InChIKey of 1-benzyl-3-[3-[5-[3-(benzylcarbamoylamino)propylamino]pentylamino]propyl]urea;dihydrochloride?
The InChIKey is KKFNBBAAEBBLEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H42N6O2.2ClH/c34-26(32-22-24-12-4-1-5-13-24)30-20-10-18-28-16-8-3-9-17-29-19-11-21-31-27(35)33-23-25-14-6-2-7-15-25;;/h1-2,4-7,12-15,28-29H,3,8-11,16-23H2,(H2,30,32,34)(H2,31,33,35);2*1H.
What are the key properties of 1-benzyl-3-[3-[5-[3-(benzylcarbamoylamino)propylamino]pentylamino]propyl]urea;dihydrochloride?
1-benzyl-3-[3-[5-[3-(benzylcarbamoylamino)propylamino]pentylamino]propyl]urea;dihydrochloride has a molecular weight of 555.60 g/mol, XLogP of 3.96, 18 rotatable bonds, 6 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-3-[3-[5-[3-(benzylcarbamoylamino)propylamino]pentylamino]propyl]urea;dihydrochloride is sourced from PubChem (CID 127052927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).