1-[3-(dimethylamino)propyl]-3-ethylurea;N',N'-dimethylpropane-1,3-diamine;3-(ethyliminomethylideneamino)-N,N-dimethylpropan-1-amine;isocyanatoethane

C24H55N9O2 — CID 158319706

IUPAC1-[3-(dimethylamino)propyl]-3-ethylurea;N',N'-dimethylpropane-1,3-diamine;3-(ethyliminomethylideneamino)-N,N-dimethylpropan-1-amine;isocyanatoethane
SMILESCCN=C=NCCCN(C)C.CCN=C=O.CCNC(=O)NCCCN(C)C.CN(C)CCCN
InChIInChI=1S/C8H19N3O.C8H17N3.C5H14N2.C3H5NO/c1-4-9-8(12)10-6-5-7-11(2)3;1-4-9-8-10-6-5-7-11(2)3;1-7(2)5-3-4-6;1-2-4-3-5/h4-7H2,1-3H3,(H2,9,10,12);4-7H2,1-3H3;3-6H2,1-2H3;2H2,1H3
InChIKeyGORRWGALUPPQLY-UHFFFAOYSA-N
MW501.77 g/mol
LogP1.63
Rot. Bonds14

About 1-[3-(dimethylamino)propyl]-3-ethylurea;N',N'-dimethylpropane-1,3-diamine;3-(ethyliminomethylideneamino)-N,N-dimethylpropan-1-amine;isocyanatoethane

1-[3-(dimethylamino)propyl]-3-ethylurea;N',N'-dimethylpropane-1,3-diamine;3-(ethyliminomethylideneamino)-N,N-dimethylpropan-1-amine;isocyanatoethane (PubChem CID 158319706) has the molecular formula C24H55N9O2 and a molecular weight of 501.77 g/mol. Its IUPAC name is 1-[3-(dimethylamino)propyl]-3-ethylurea;N',N'-dimethylpropane-1,3-diamine;3-(ethyliminomethylideneamino)-N,N-dimethylpropan-1-amine;isocyanatoethane.

Molecular Properties

Compound Name1-[3-(dimethylamino)propyl]-3-ethylurea;N',N'-dimethylpropane-1,3-diamine;3-(ethyliminomethylideneamino)-N,N-dimethylpropan-1-amine;isocyanatoethane
PubChem CID158319706
Molecular FormulaC24H55N9O2
Molecular Weight501.77 g/mol
Exact Mass501.45
IUPAC Name1-[3-(dimethylamino)propyl]-3-ethylurea;N',N'-dimethylpropane-1,3-diamine;3-(ethyliminomethylideneamino)-N,N-dimethylpropan-1-amine;isocyanatoethane
SMILESCCN=C=NCCCN(C)C.CCN=C=O.CCNC(=O)NCCCN(C)C.CN(C)CCCN
InChIInChI=1S/C8H19N3O.C8H17N3.C5H14N2.C3H5NO/c1-4-9-8(12)10-6-5-7-11(2)3;1-4-9-8-10-6-5-7-11(2)3;1-7(2)5-3-4-6;1-2-4-3-5/h4-7H2,1-3H3,(H2,9,10,12);4-7H2,1-3H3;3-6H2,1-2H3;2H2,1H3
InChIKeyGORRWGALUPPQLY-UHFFFAOYSA-N
XLogP1.63
TPSA131.02 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds14
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500501.77
LogP ≤ 51.63
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

3-(ethyliminomethylideneamino)-N,N-dimethylpropan-1-amine;propan-2-one
CID 158337348
1-[3-(dimethylamino)propyl]-3-ethylurea;hydrate
CID 175591595
azane;3-(ethyliminomethylideneamino)-N,N-dimethylpropan-1-amine
CID 146446789
azane;3-(ethyliminomethylideneamino)-N,N-dimethylpropan-1-amine;hydrochloride
CID 174499626
3-(ethyliminomethylideneamino)-N,N-dimethylpropan-1-amine;silver;hydrochloride
CID 174929426
butan-1-ol;3-(ethyliminomethylideneamino)-N,N-dimethylpropan-1-amine
CID 170171084
3-(ethyliminomethylideneamino)-N,N-dimethylpropan-1-amine;methylsulfinylmethane
CID 87433592
ethene;3-(ethyliminomethylideneamino)-N,N-dimethylpropan-1-amine;hydrochloride
CID 87575427
3-(ethyliminomethylideneamino)-N,N-dimethylpropan-1-amine;N'-hydroxybutanediamide
CID 118455345
1-[3-(dimethylamino)propyl]-3-pentylurea
CID 108988347
trisodium;dihydrogen phosphate;3-(ethyliminomethylideneamino)-N,N-dimethylpropan-1-amine;hydrogen phosphate;hydrochloride
CID 174942509
3-(ethyliminomethylideneamino)-N,N-dimethylpropan-1-amine;N-ethyl-N-propan-2-ylpropan-2-amine
CID 86755171

Frequently Asked Questions

What is the IUPAC name of 1-[3-(dimethylamino)propyl]-3-ethylurea;N',N'-dimethylpropane-1,3-diamine;3-(ethyliminomethylideneamino)-N,N-dimethylpropan-1-amine;isocyanatoethane?
The IUPAC name of 1-[3-(dimethylamino)propyl]-3-ethylurea;N',N'-dimethylpropane-1,3-diamine;3-(ethyliminomethylideneamino)-N,N-dimethylpropan-1-amine;isocyanatoethane (CID 158319706) is 1-[3-(dimethylamino)propyl]-3-ethylurea;N',N'-dimethylpropane-1,3-diamine;3-(ethyliminomethylideneamino)-N,N-dimethylpropan-1-amine;isocyanatoethane.
What is the SMILES notation for 1-[3-(dimethylamino)propyl]-3-ethylurea;N',N'-dimethylpropane-1,3-diamine;3-(ethyliminomethylideneamino)-N,N-dimethylpropan-1-amine;isocyanatoethane?
The canonical SMILES for 1-[3-(dimethylamino)propyl]-3-ethylurea;N',N'-dimethylpropane-1,3-diamine;3-(ethyliminomethylideneamino)-N,N-dimethylpropan-1-amine;isocyanatoethane is CCN=C=NCCCN(C)C.CCN=C=O.CCNC(=O)NCCCN(C)C.CN(C)CCCN.
What is the InChIKey of 1-[3-(dimethylamino)propyl]-3-ethylurea;N',N'-dimethylpropane-1,3-diamine;3-(ethyliminomethylideneamino)-N,N-dimethylpropan-1-amine;isocyanatoethane?
The InChIKey is GORRWGALUPPQLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H19N3O.C8H17N3.C5H14N2.C3H5NO/c1-4-9-8(12)10-6-5-7-11(2)3;1-4-9-8-10-6-5-7-11(2)3;1-7(2)5-3-4-6;1-2-4-3-5/h4-7H2,1-3H3,(H2,9,10,12);4-7H2,1-3H3;3-6H2,1-2H3;2H2,1H3.
What are the key properties of 1-[3-(dimethylamino)propyl]-3-ethylurea;N',N'-dimethylpropane-1,3-diamine;3-(ethyliminomethylideneamino)-N,N-dimethylpropan-1-amine;isocyanatoethane?
1-[3-(dimethylamino)propyl]-3-ethylurea;N',N'-dimethylpropane-1,3-diamine;3-(ethyliminomethylideneamino)-N,N-dimethylpropan-1-amine;isocyanatoethane has a molecular weight of 501.77 g/mol, XLogP of 1.63, 14 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(dimethylamino)propyl]-3-ethylurea;N',N'-dimethylpropane-1,3-diamine;3-(ethyliminomethylideneamino)-N,N-dimethylpropan-1-amine;isocyanatoethane is sourced from PubChem (CID 158319706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).