(Z)-3-[3-[bis(cyclohexylamino)methylideneamino]propylamino]-N,N-diethylbut-2-enamide

C24H45N5O — CID 122691224

IUPAC(Z)-3-[3-[bis(cyclohexylamino)methylideneamino]propylamino]-N,N-diethylbut-2-enamide
SMILESCCN(CC)C(=O)/C=C(/C)NCCCN=C(NC1CCCCC1)NC1CCCCC1
InChIInChI=1S/C24H45N5O/c1-4-29(5-2)23(30)19-20(3)25-17-12-18-26-24(27-21-13-8-6-9-14-21)28-22-15-10-7-11-16-22/h19,21-22,25H,4-18H2,1-3H3,(H2,26,27,28)/b20-19-
InChIKeyYXEAQHATJNVLAT-VXPUYCOJSA-N
MW419.66 g/mol
LogP3.94
Rot. Bonds10

About (Z)-3-[3-[bis(cyclohexylamino)methylideneamino]propylamino]-N,N-diethylbut-2-enamide

(Z)-3-[3-[bis(cyclohexylamino)methylideneamino]propylamino]-N,N-diethylbut-2-enamide (PubChem CID 122691224) has the molecular formula C24H45N5O and a molecular weight of 419.66 g/mol. Its IUPAC name is (Z)-3-[3-[bis(cyclohexylamino)methylideneamino]propylamino]-N,N-diethylbut-2-enamide.

Molecular Properties

Compound Name(Z)-3-[3-[bis(cyclohexylamino)methylideneamino]propylamino]-N,N-diethylbut-2-enamide
PubChem CID122691224
Molecular FormulaC24H45N5O
Molecular Weight419.66 g/mol
Exact Mass419.36
IUPAC Name(Z)-3-[3-[bis(cyclohexylamino)methylideneamino]propylamino]-N,N-diethylbut-2-enamide
SMILESCCN(CC)C(=O)/C=C(/C)NCCCN=C(NC1CCCCC1)NC1CCCCC1
InChIInChI=1S/C24H45N5O/c1-4-29(5-2)23(30)19-20(3)25-17-12-18-26-24(27-21-13-8-6-9-14-21)28-22-15-10-7-11-16-22/h19,21-22,25H,4-18H2,1-3H3,(H2,26,27,28)/b20-19-
InChIKeyYXEAQHATJNVLAT-VXPUYCOJSA-N
XLogP3.94
TPSA68.76 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.66
LogP ≤ 53.94
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

2-[3-[bis(cyclohexylamino)methylideneamino]propyl]-1,3-dicyclohexylguanidine
CID 20762626
1,3-dicyclohexyl-2-pentylguanidine
CID 118030780
1-hydroxypropan-2-yl N-[3-[bis(cyclohexylamino)methylideneamino]propyl]carbamate
CID 134346392
tert-butyl N-[3-[[(cyclohexylamino)-(ethylamino)methylidene]amino]propyl]carbamate;hydroiodide
CID 110959324
1,3-dicyclohexyl-2-octylguanidine;hydrochloride
CID 14771737
3-[[(cyclopentylamino)-hydrazinylmethylidene]amino]-N,N-diethylpropanamide
CID 104888371
4-[[(cyclopentylamino)-(ethylamino)methylidene]amino]-N-cyclopropylbutanamide;hydroiodide
CID 110991754
1,3-dicyclohexyl-2-[2-(cyclohexylamino)ethyl]guanidine
CID 129246032
1-cyclopentyl-3-ethyl-2-[3-[ethylsulfonyl(methyl)amino]propyl]guanidine
CID 110991769
2-[[(cyclohexylamino)-(pentylamino)methylidene]amino]-N,N-dimethylacetamide
CID 111128977
1,3-dicyclohexyl-2-(2-hydroxyethyl)guanidine
CID 122691164
4-[[(3-cyclohexylpropylamino)-(ethylamino)methylidene]amino]-N-cyclopropylbutanamide
CID 111947391

Frequently Asked Questions

What is the IUPAC name of (Z)-3-[3-[bis(cyclohexylamino)methylideneamino]propylamino]-N,N-diethylbut-2-enamide?
The IUPAC name of (Z)-3-[3-[bis(cyclohexylamino)methylideneamino]propylamino]-N,N-diethylbut-2-enamide (CID 122691224) is (Z)-3-[3-[bis(cyclohexylamino)methylideneamino]propylamino]-N,N-diethylbut-2-enamide.
What is the SMILES notation for (Z)-3-[3-[bis(cyclohexylamino)methylideneamino]propylamino]-N,N-diethylbut-2-enamide?
The canonical SMILES for (Z)-3-[3-[bis(cyclohexylamino)methylideneamino]propylamino]-N,N-diethylbut-2-enamide is CCN(CC)C(=O)/C=C(/C)NCCCN=C(NC1CCCCC1)NC1CCCCC1.
What is the InChIKey of (Z)-3-[3-[bis(cyclohexylamino)methylideneamino]propylamino]-N,N-diethylbut-2-enamide?
The InChIKey is YXEAQHATJNVLAT-VXPUYCOJSA-N. The full InChI is InChI=1S/C24H45N5O/c1-4-29(5-2)23(30)19-20(3)25-17-12-18-26-24(27-21-13-8-6-9-14-21)28-22-15-10-7-11-16-22/h19,21-22,25H,4-18H2,1-3H3,(H2,26,27,28)/b20-19-.
What are the key properties of (Z)-3-[3-[bis(cyclohexylamino)methylideneamino]propylamino]-N,N-diethylbut-2-enamide?
(Z)-3-[3-[bis(cyclohexylamino)methylideneamino]propylamino]-N,N-diethylbut-2-enamide has a molecular weight of 419.66 g/mol, XLogP of 3.94, 10 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-[3-[bis(cyclohexylamino)methylideneamino]propylamino]-N,N-diethylbut-2-enamide is sourced from PubChem (CID 122691224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).