1-[6-(benzylamino)hexan-2-yl]-3-(2,6-dioxoheptan-3-yl)urea;ethane

C23H39N3O3 — CID 123597435

IUPAC1-[6-(benzylamino)hexan-2-yl]-3-(2,6-dioxoheptan-3-yl)urea;ethane
SMILESCC.CC(=O)CCC(NC(=O)NC(C)CCCCNCc1ccccc1)C(C)=O
InChIInChI=1S/C21H33N3O3.C2H6/c1-16(9-7-8-14-22-15-19-10-5-4-6-11-19)23-21(27)24-20(18(3)26)13-12-17(2)25;1-2/h4-6,10-11,16,20,22H,7-9,12-15H2,1-3H3,(H2,23,24,27);1-2H3
InChIKeyPEZSBBMMMNQHIB-UHFFFAOYSA-N
MW405.58 g/mol
LogP3.99
Rot. Bonds13

About 1-[6-(benzylamino)hexan-2-yl]-3-(2,6-dioxoheptan-3-yl)urea;ethane

1-[6-(benzylamino)hexan-2-yl]-3-(2,6-dioxoheptan-3-yl)urea;ethane (PubChem CID 123597435) has the molecular formula C23H39N3O3 and a molecular weight of 405.58 g/mol. Its IUPAC name is 1-[6-(benzylamino)hexan-2-yl]-3-(2,6-dioxoheptan-3-yl)urea;ethane.

Molecular Properties

Compound Name1-[6-(benzylamino)hexan-2-yl]-3-(2,6-dioxoheptan-3-yl)urea;ethane
PubChem CID123597435
Molecular FormulaC23H39N3O3
Molecular Weight405.58 g/mol
Exact Mass405.30
IUPAC Name1-[6-(benzylamino)hexan-2-yl]-3-(2,6-dioxoheptan-3-yl)urea;ethane
SMILESCC.CC(=O)CCC(NC(=O)NC(C)CCCCNCc1ccccc1)C(C)=O
InChIInChI=1S/C21H33N3O3.C2H6/c1-16(9-7-8-14-22-15-19-10-5-4-6-11-19)23-21(27)24-20(18(3)26)13-12-17(2)25;1-2/h4-6,10-11,16,20,22H,7-9,12-15H2,1-3H3,(H2,23,24,27);1-2H3
InChIKeyPEZSBBMMMNQHIB-UHFFFAOYSA-N
XLogP3.99
TPSA87.30 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.58
LogP ≤ 53.99
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-[7-(benzenesulfonamido)-2-oxoheptan-3-yl]-3-(2,6-dioxoheptan-3-yl)urea
CID 58099949
2-[[1-carboxy-5-[(4-methylphenyl)methylamino]pentyl]carbamoylamino]pentanedioic acid
CID 76666938
6-(benzylamino)-2-hydroxyhexanoic acid
CID 42613185
benzyl N-[(3S)-6-[[(3S)-2,6-dioxoheptan-3-yl]amino]-2,6-dioxohexan-3-yl]carbamate
CID 130398412
2-(hexan-2-ylcarbamoylamino)-3-phenylpropanoic acid
CID 62201005
1-(2,6-dioxoheptan-3-yl)-3-(4-ethylphenyl)urea
CID 58617927
2-[3-(benzylamino)propoxy]-N-pentan-2-ylacetamide
CID 114782995
(2S)-6-(benzylcarbamoylamino)-2-(propan-2-ylcarbamoylamino)hexanoic acid;2-methylpropane
CID 159392850
(2S)-2-[[(2S)-1-carboxy-6-[(4-iodophenyl)methylamino]hexan-2-yl]carbamoylamino]pentanedioic acid
CID 24953793
(3S)-3-[[(1S)-1-carboxy-5-[(4-methylphenyl)methylamino]pentyl]carbamoylamino]hexanedioic acid
CID 59775612
2-[[1-carboxy-4-oxo-4-[[8-oxo-8-[[(2S)-3-oxo-1-phenylbutan-2-yl]amino]octyl]amino]butyl]carbamoylamino]pentanedioic acid
CID 122593446
2-amino-4-(benzylamino)butanoic acid;2-methylpropane
CID 143664363

Frequently Asked Questions

What is the IUPAC name of 1-[6-(benzylamino)hexan-2-yl]-3-(2,6-dioxoheptan-3-yl)urea;ethane?
The IUPAC name of 1-[6-(benzylamino)hexan-2-yl]-3-(2,6-dioxoheptan-3-yl)urea;ethane (CID 123597435) is 1-[6-(benzylamino)hexan-2-yl]-3-(2,6-dioxoheptan-3-yl)urea;ethane.
What is the SMILES notation for 1-[6-(benzylamino)hexan-2-yl]-3-(2,6-dioxoheptan-3-yl)urea;ethane?
The canonical SMILES for 1-[6-(benzylamino)hexan-2-yl]-3-(2,6-dioxoheptan-3-yl)urea;ethane is CC.CC(=O)CCC(NC(=O)NC(C)CCCCNCc1ccccc1)C(C)=O.
What is the InChIKey of 1-[6-(benzylamino)hexan-2-yl]-3-(2,6-dioxoheptan-3-yl)urea;ethane?
The InChIKey is PEZSBBMMMNQHIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H33N3O3.C2H6/c1-16(9-7-8-14-22-15-19-10-5-4-6-11-19)23-21(27)24-20(18(3)26)13-12-17(2)25;1-2/h4-6,10-11,16,20,22H,7-9,12-15H2,1-3H3,(H2,23,24,27);1-2H3.
What are the key properties of 1-[6-(benzylamino)hexan-2-yl]-3-(2,6-dioxoheptan-3-yl)urea;ethane?
1-[6-(benzylamino)hexan-2-yl]-3-(2,6-dioxoheptan-3-yl)urea;ethane has a molecular weight of 405.58 g/mol, XLogP of 3.99, 13 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-(benzylamino)hexan-2-yl]-3-(2,6-dioxoheptan-3-yl)urea;ethane is sourced from PubChem (CID 123597435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).