1-[amino-[ethyl(methyl)amino]methylidene]-3-(3-pyridin-4-ylpropyl)urea

C13H21N5O — CID 57250878

IUPAC1-[amino-[ethyl(methyl)amino]methylidene]-3-(3-pyridin-4-ylpropyl)urea
SMILESCCN(C)C(N)=NC(=O)NCCCc1ccncc1
InChIInChI=1S/C13H21N5O/c1-3-18(2)12(14)17-13(19)16-8-4-5-11-6-9-15-10-7-11/h6-7,9-10H,3-5,8H2,1-2H3,(H3,14,16,17,19)
InChIKeyPHGZGKBUPIFSBJ-UHFFFAOYSA-N
MW263.34 g/mol
LogP0.99
Rot. Bonds5

About 1-[amino-[ethyl(methyl)amino]methylidene]-3-(3-pyridin-4-ylpropyl)urea

1-[amino-[ethyl(methyl)amino]methylidene]-3-(3-pyridin-4-ylpropyl)urea (PubChem CID 57250878) has the molecular formula C13H21N5O and a molecular weight of 263.34 g/mol. Its IUPAC name is 1-[amino-[ethyl(methyl)amino]methylidene]-3-(3-pyridin-4-ylpropyl)urea.

Molecular Properties

Compound Name1-[amino-[ethyl(methyl)amino]methylidene]-3-(3-pyridin-4-ylpropyl)urea
PubChem CID57250878
Molecular FormulaC13H21N5O
Molecular Weight263.34 g/mol
Exact Mass263.17
IUPAC Name1-[amino-[ethyl(methyl)amino]methylidene]-3-(3-pyridin-4-ylpropyl)urea
SMILESCCN(C)C(N)=NC(=O)NCCCc1ccncc1
InChIInChI=1S/C13H21N5O/c1-3-18(2)12(14)17-13(19)16-8-4-5-11-6-9-15-10-7-11/h6-7,9-10H,3-5,8H2,1-2H3,(H3,14,16,17,19)
InChIKeyPHGZGKBUPIFSBJ-UHFFFAOYSA-N
XLogP0.99
TPSA83.61 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.34
LogP ≤ 50.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

(2S)-2-(dimethylamino)-2-(3-methylphenyl)-N-(3-pyridin-4-ylpropyl)acetamide
CID 97193939
N'-ethyl-N-pentyl-N'-(2-pyridin-4-ylethyl)oxamide
CID 108521696
N,N-diethyl-2-(2-pyridin-4-ylethylamino)acetamide
CID 60904348
N,N-diethyl-3-pyridin-4-ylpropanamide
CID 78878654
N-methyl-2-(3-phenylpropylamino)-N-(2-pyridin-4-ylethyl)acetamide
CID 109001500
N-(3-aminopropyl)-3-pyridin-4-ylpropanamide
CID 79018013
3-[ethyl-[methyl(2-pyridin-4-ylethyl)carbamoyl]amino]propanoic acid
CID 61203855
N-ethyl-N-(2-pyridin-4-ylethyl)pentanamide
CID 110755648
3-amino-N-ethyl-N-(2-pyridin-4-ylethyl)propanamide
CID 22692037
1-N-butyl-1-N,4-N-dimethyl-4-N-(2-pyridin-4-ylethyl)benzene-1,4-dicarboxamide
CID 109048088
3-N-[3-(dimethylamino)propyl]-5-N-methyl-5-N-(2-pyridin-4-ylethyl)pyridine-3,5-dicarboxamide
CID 109104288
N-[3-(dimethylamino)propyl]-N',2,2-trimethyl-N'-(2-pyridin-4-ylethyl)propanediamide
CID 108960527

Frequently Asked Questions

What is the IUPAC name of 1-[amino-[ethyl(methyl)amino]methylidene]-3-(3-pyridin-4-ylpropyl)urea?
The IUPAC name of 1-[amino-[ethyl(methyl)amino]methylidene]-3-(3-pyridin-4-ylpropyl)urea (CID 57250878) is 1-[amino-[ethyl(methyl)amino]methylidene]-3-(3-pyridin-4-ylpropyl)urea.
What is the SMILES notation for 1-[amino-[ethyl(methyl)amino]methylidene]-3-(3-pyridin-4-ylpropyl)urea?
The canonical SMILES for 1-[amino-[ethyl(methyl)amino]methylidene]-3-(3-pyridin-4-ylpropyl)urea is CCN(C)C(N)=NC(=O)NCCCc1ccncc1.
What is the InChIKey of 1-[amino-[ethyl(methyl)amino]methylidene]-3-(3-pyridin-4-ylpropyl)urea?
The InChIKey is PHGZGKBUPIFSBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21N5O/c1-3-18(2)12(14)17-13(19)16-8-4-5-11-6-9-15-10-7-11/h6-7,9-10H,3-5,8H2,1-2H3,(H3,14,16,17,19).
What are the key properties of 1-[amino-[ethyl(methyl)amino]methylidene]-3-(3-pyridin-4-ylpropyl)urea?
1-[amino-[ethyl(methyl)amino]methylidene]-3-(3-pyridin-4-ylpropyl)urea has a molecular weight of 263.34 g/mol, XLogP of 0.99, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[amino-[ethyl(methyl)amino]methylidene]-3-(3-pyridin-4-ylpropyl)urea is sourced from PubChem (CID 57250878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).