1,3-bis[2-(diethylamino)ethyl]-1-(3-phenylpropyl)urea;2-hydroxypropane-1,2,3-tricarboxylic acid;hydrate

C28H50N4O9 — CID 70360564

IUPAC1,3-bis[2-(diethylamino)ethyl]-1-(3-phenylpropyl)urea;2-hydroxypropane-1,2,3-tricarboxylic acid;hydrate
SMILESCCN(CC)CCNC(=O)N(CCCc1ccccc1)CCN(CC)CC.O.O=C(O)CC(O)(CC(=O)O)C(=O)O
InChIInChI=1S/C22H40N4O.C6H8O7.H2O/c1-5-24(6-2)18-16-23-22(27)26(20-19-25(7-3)8-4)17-12-15-21-13-10-9-11-14-21;7-3(8)1-6(13,5(11)12)2-4(9)10;/h9-11,13-14H,5-8,12,15-20H2,1-4H3,(H,23,27);13H,1-2H2,(H,7,8)(H,9,10)(H,11,12);1H2
InChIKeyFKKZNRVJECGQNW-UHFFFAOYSA-N
MW586.73 g/mol
LogP1.24
Rot. Bonds19

About 1,3-bis[2-(diethylamino)ethyl]-1-(3-phenylpropyl)urea;2-hydroxypropane-1,2,3-tricarboxylic acid;hydrate

1,3-bis[2-(diethylamino)ethyl]-1-(3-phenylpropyl)urea;2-hydroxypropane-1,2,3-tricarboxylic acid;hydrate (PubChem CID 70360564) has the molecular formula C28H50N4O9 and a molecular weight of 586.73 g/mol. Its IUPAC name is 1,3-bis[2-(diethylamino)ethyl]-1-(3-phenylpropyl)urea;2-hydroxypropane-1,2,3-tricarboxylic acid;hydrate.

Molecular Properties

Compound Name1,3-bis[2-(diethylamino)ethyl]-1-(3-phenylpropyl)urea;2-hydroxypropane-1,2,3-tricarboxylic acid;hydrate
PubChem CID70360564
Molecular FormulaC28H50N4O9
Molecular Weight586.73 g/mol
Exact Mass586.36
IUPAC Name1,3-bis[2-(diethylamino)ethyl]-1-(3-phenylpropyl)urea;2-hydroxypropane-1,2,3-tricarboxylic acid;hydrate
SMILESCCN(CC)CCNC(=O)N(CCCc1ccccc1)CCN(CC)CC.O.O=C(O)CC(O)(CC(=O)O)C(=O)O
InChIInChI=1S/C22H40N4O.C6H8O7.H2O/c1-5-24(6-2)18-16-23-22(27)26(20-19-25(7-3)8-4)17-12-15-21-13-10-9-11-14-21;7-3(8)1-6(13,5(11)12)2-4(9)10;/h9-11,13-14H,5-8,12,15-20H2,1-4H3,(H,23,27);13H,1-2H2,(H,7,8)(H,9,10)(H,11,12);1H2
InChIKeyFKKZNRVJECGQNW-UHFFFAOYSA-N
XLogP1.24
TPSA202.45 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds19
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500586.73
LogP ≤ 51.24
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

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Related Compounds

1-[2-(benzenesulfonyl)ethyl]-1,3-bis[2-(diethylamino)ethyl]urea
CID 14855265
1,3-bis[2-(diethylamino)ethyl]-1-(2-phenoxyethyl)urea
CID 14855287
N'-[2-(diethylamino)ethyl]-N-(2-phenylethyl)butanediamide
CID 51362720
N',N'-diethyl-N-(3-phenylpropyl)ethane-1,2-diamine;oxalic acid;hydrate
CID 19869425
N,N-diethyl-3-phenylpropan-1-amine;hydrate
CID 172794416
1-ethyl-1-phenyl-3-(3-phenylpropyl)urea
CID 108990490
1-[2-[bis[2-(3-phenylpropylcarbamoylamino)ethyl]amino]ethyl]-3-(3-phenylpropyl)urea
CID 101049094
1,1,3-tris(2-phenylethyl)urea
CID 123287811
1,3-diethyl-1-(4-phenylbutyl)urea
CID 138979891
2-amino-N-[2-(diethylamino)ethyl]-4-phenylbutanamide
CID 114924642
4-[[benzyl(2-phenylethyl)carbamoyl]amino]butanoic acid
CID 122021626
1-[2-(benzenesulfonyl)ethyl]-3-[2-(diethylamino)ethyl]-1-[2-(N-methylanilino)ethyl]urea
CID 14855277

Frequently Asked Questions

What is the IUPAC name of 1,3-bis[2-(diethylamino)ethyl]-1-(3-phenylpropyl)urea;2-hydroxypropane-1,2,3-tricarboxylic acid;hydrate?
The IUPAC name of 1,3-bis[2-(diethylamino)ethyl]-1-(3-phenylpropyl)urea;2-hydroxypropane-1,2,3-tricarboxylic acid;hydrate (CID 70360564) is 1,3-bis[2-(diethylamino)ethyl]-1-(3-phenylpropyl)urea;2-hydroxypropane-1,2,3-tricarboxylic acid;hydrate.
What is the SMILES notation for 1,3-bis[2-(diethylamino)ethyl]-1-(3-phenylpropyl)urea;2-hydroxypropane-1,2,3-tricarboxylic acid;hydrate?
The canonical SMILES for 1,3-bis[2-(diethylamino)ethyl]-1-(3-phenylpropyl)urea;2-hydroxypropane-1,2,3-tricarboxylic acid;hydrate is CCN(CC)CCNC(=O)N(CCCc1ccccc1)CCN(CC)CC.O.O=C(O)CC(O)(CC(=O)O)C(=O)O.
What is the InChIKey of 1,3-bis[2-(diethylamino)ethyl]-1-(3-phenylpropyl)urea;2-hydroxypropane-1,2,3-tricarboxylic acid;hydrate?
The InChIKey is FKKZNRVJECGQNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H40N4O.C6H8O7.H2O/c1-5-24(6-2)18-16-23-22(27)26(20-19-25(7-3)8-4)17-12-15-21-13-10-9-11-14-21;7-3(8)1-6(13,5(11)12)2-4(9)10;/h9-11,13-14H,5-8,12,15-20H2,1-4H3,(H,23,27);13H,1-2H2,(H,7,8)(H,9,10)(H,11,12);1H2.
What are the key properties of 1,3-bis[2-(diethylamino)ethyl]-1-(3-phenylpropyl)urea;2-hydroxypropane-1,2,3-tricarboxylic acid;hydrate?
1,3-bis[2-(diethylamino)ethyl]-1-(3-phenylpropyl)urea;2-hydroxypropane-1,2,3-tricarboxylic acid;hydrate has a molecular weight of 586.73 g/mol, XLogP of 1.24, 19 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-bis[2-(diethylamino)ethyl]-1-(3-phenylpropyl)urea;2-hydroxypropane-1,2,3-tricarboxylic acid;hydrate is sourced from PubChem (CID 70360564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).