1-(pyridin-3-ylmethyl)-3-[6-(pyridin-3-ylmethylcarbamoylamino)hexyl]urea

C20H28N6O2 — CID 3099034

IUPAC1-(pyridin-3-ylmethyl)-3-[6-(pyridin-3-ylmethylcarbamoylamino)hexyl]urea
SMILESO=C(NCCCCCCNC(=O)NCc1cccnc1)NCc1cccnc1
InChIInChI=1S/C20H28N6O2/c27-19(25-15-17-7-5-9-21-13-17)23-11-3-1-2-4-12-24-20(28)26-16-18-8-6-10-22-14-18/h5-10,13-14H,1-4,11-12,15-16H2,(H2,23,25,27)(H2,24,26,28)
InChIKeyMHRZYVYAAMLZJC-UHFFFAOYSA-N
MW384.48 g/mol
LogP2.34
Rot. Bonds11

About 1-(pyridin-3-ylmethyl)-3-[6-(pyridin-3-ylmethylcarbamoylamino)hexyl]urea

1-(pyridin-3-ylmethyl)-3-[6-(pyridin-3-ylmethylcarbamoylamino)hexyl]urea (PubChem CID 3099034) has the molecular formula C20H28N6O2 and a molecular weight of 384.48 g/mol. Its IUPAC name is 1-(pyridin-3-ylmethyl)-3-[6-(pyridin-3-ylmethylcarbamoylamino)hexyl]urea.

Molecular Properties

Compound Name1-(pyridin-3-ylmethyl)-3-[6-(pyridin-3-ylmethylcarbamoylamino)hexyl]urea
PubChem CID3099034
Molecular FormulaC20H28N6O2
Molecular Weight384.48 g/mol
Exact Mass384.23
IUPAC Name1-(pyridin-3-ylmethyl)-3-[6-(pyridin-3-ylmethylcarbamoylamino)hexyl]urea
SMILESO=C(NCCCCCCNC(=O)NCc1cccnc1)NCc1cccnc1
InChIInChI=1S/C20H28N6O2/c27-19(25-15-17-7-5-9-21-13-17)23-11-3-1-2-4-12-24-20(28)26-16-18-8-6-10-22-14-18/h5-10,13-14H,1-4,11-12,15-16H2,(H2,23,25,27)(H2,24,26,28)
InChIKeyMHRZYVYAAMLZJC-UHFFFAOYSA-N
XLogP2.34
TPSA108.04 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.48
LogP ≤ 52.34
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

Pyrinuron
CID 40813
N,N'-Bis(3-pyridinylmethyl)thiourea
CID 688139
Bis[(3-pyridyl)methyl]amine
CID 74257
Urea, (3-pyridinylmethyl)-
CID 118929
1-Cyclohexyl-3-(pyridin-4-ylmethyl)urea
CID 888059
1-Cyclohexyl-3-(3-pyridylmethyl)urea
CID 650313
N,N'-Di-4-pyridinylurea
CID 1082704
1-Phenyl-3-(3-pyridylmethyl)urea
CID 853670
N-(tert-butyl)-N'-(3-pyridylmethyl)urea
CID 290474
N-(3-nitrophenyl)-N'-(3-pyridinylmethyl)urea
CID 4100428
Ethanediamide, N,N'-bis(4-pyridinylmethyl)-
CID 3121386
1-(4-Methylphenyl)-3-(pyridin-3-ylmethyl)urea
CID 4677493

Frequently Asked Questions

What is the IUPAC name of 1-(pyridin-3-ylmethyl)-3-[6-(pyridin-3-ylmethylcarbamoylamino)hexyl]urea?
The IUPAC name of 1-(pyridin-3-ylmethyl)-3-[6-(pyridin-3-ylmethylcarbamoylamino)hexyl]urea (CID 3099034) is 1-(pyridin-3-ylmethyl)-3-[6-(pyridin-3-ylmethylcarbamoylamino)hexyl]urea.
What is the SMILES notation for 1-(pyridin-3-ylmethyl)-3-[6-(pyridin-3-ylmethylcarbamoylamino)hexyl]urea?
The canonical SMILES for 1-(pyridin-3-ylmethyl)-3-[6-(pyridin-3-ylmethylcarbamoylamino)hexyl]urea is O=C(NCCCCCCNC(=O)NCc1cccnc1)NCc1cccnc1.
What is the InChIKey of 1-(pyridin-3-ylmethyl)-3-[6-(pyridin-3-ylmethylcarbamoylamino)hexyl]urea?
The InChIKey is MHRZYVYAAMLZJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28N6O2/c27-19(25-15-17-7-5-9-21-13-17)23-11-3-1-2-4-12-24-20(28)26-16-18-8-6-10-22-14-18/h5-10,13-14H,1-4,11-12,15-16H2,(H2,23,25,27)(H2,24,26,28).
What are the key properties of 1-(pyridin-3-ylmethyl)-3-[6-(pyridin-3-ylmethylcarbamoylamino)hexyl]urea?
1-(pyridin-3-ylmethyl)-3-[6-(pyridin-3-ylmethylcarbamoylamino)hexyl]urea has a molecular weight of 384.48 g/mol, XLogP of 2.34, 11 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(pyridin-3-ylmethyl)-3-[6-(pyridin-3-ylmethylcarbamoylamino)hexyl]urea is sourced from PubChem (CID 3099034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).