(Z)-2-cyano-N,N-bis(2-hydroxyethyl)-3-(pentylamino)prop-2-enamide

C13H23N3O3 — CID 108844450

IUPAC(Z)-2-cyano-N,N-bis(2-hydroxyethyl)-3-(pentylamino)prop-2-enamide
SMILESCCCCCN/C=C(/C#N)C(=O)N(CCO)CCO
InChIInChI=1S/C13H23N3O3/c1-2-3-4-5-15-11-12(10-14)13(19)16(6-8-17)7-9-18/h11,15,17-18H,2-9H2,1H3/b12-11-
InChIKeyAODYUFSOQOPSSL-QXMHVHEDSA-N
MW269.34 g/mol
LogP-0.01
Rot. Bonds10

About (Z)-2-cyano-N,N-bis(2-hydroxyethyl)-3-(pentylamino)prop-2-enamide

(Z)-2-cyano-N,N-bis(2-hydroxyethyl)-3-(pentylamino)prop-2-enamide (PubChem CID 108844450) has the molecular formula C13H23N3O3 and a molecular weight of 269.34 g/mol. Its IUPAC name is (Z)-2-cyano-N,N-bis(2-hydroxyethyl)-3-(pentylamino)prop-2-enamide.

Molecular Properties

Compound Name(Z)-2-cyano-N,N-bis(2-hydroxyethyl)-3-(pentylamino)prop-2-enamide
PubChem CID108844450
Molecular FormulaC13H23N3O3
Molecular Weight269.34 g/mol
Exact Mass269.17
IUPAC Name(Z)-2-cyano-N,N-bis(2-hydroxyethyl)-3-(pentylamino)prop-2-enamide
SMILESCCCCCN/C=C(/C#N)C(=O)N(CCO)CCO
InChIInChI=1S/C13H23N3O3/c1-2-3-4-5-15-11-12(10-14)13(19)16(6-8-17)7-9-18/h11,15,17-18H,2-9H2,1H3/b12-11-
InChIKeyAODYUFSOQOPSSL-QXMHVHEDSA-N
XLogP-0.01
TPSA96.59 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.34
LogP ≤ 5-0.01
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(Z)-2-cyano-N,N-bis(2-hydroxyethyl)-3-(3-hydroxypropylamino)prop-2-enamide
CID 108844472
(Z)-2-cyano-3-(3-formamidopropylamino)-N,N-bis(2-hydroxyethyl)prop-2-enamide
CID 108844518
(Z)-2-cyano-3-(pentylamino)-N,N-bis(prop-2-enyl)prop-2-enamide
CID 108861176
(Z)-2-cyano-N,N-bis(2-hydroxyethyl)-3-(4-phenylbutylamino)prop-2-enamide
CID 108844651
2-[[(Z)-3-[bis(2-hydroxyethyl)amino]-2-cyano-3-oxoprop-1-enyl]amino]acetic acid
CID 108844369
(Z)-3-(3-butoxypropylamino)-2-cyano-N,N-bis(prop-2-enyl)prop-2-enamide
CID 108861076
(Z)-2-cyano-N,N-bis(prop-2-enyl)-3-(propylamino)prop-2-enamide
CID 108861031
(Z)-2-cyano-N,N-bis(2-hydroxyethyl)-3-[2-(2-methoxyphenyl)ethylamino]prop-2-enamide
CID 108844631
2-[[(Z)-2-cyano-3-(pentylamino)prop-2-enoyl]amino]acetic acid
CID 108844077
(Z)-N-butyl-3-(butylamino)-2-cyanoprop-2-enamide
CID 108833598
(Z)-N-butan-2-yl-2-cyano-3-(pentylamino)prop-2-enamide
CID 108834447
(Z)-3-[2-(3-bromophenyl)ethylamino]-2-cyano-N,N-bis(2-hydroxyethyl)prop-2-enamide
CID 108844639

Frequently Asked Questions

What is the IUPAC name of (Z)-2-cyano-N,N-bis(2-hydroxyethyl)-3-(pentylamino)prop-2-enamide?
The IUPAC name of (Z)-2-cyano-N,N-bis(2-hydroxyethyl)-3-(pentylamino)prop-2-enamide (CID 108844450) is (Z)-2-cyano-N,N-bis(2-hydroxyethyl)-3-(pentylamino)prop-2-enamide.
What is the SMILES notation for (Z)-2-cyano-N,N-bis(2-hydroxyethyl)-3-(pentylamino)prop-2-enamide?
The canonical SMILES for (Z)-2-cyano-N,N-bis(2-hydroxyethyl)-3-(pentylamino)prop-2-enamide is CCCCCN/C=C(/C#N)C(=O)N(CCO)CCO.
What is the InChIKey of (Z)-2-cyano-N,N-bis(2-hydroxyethyl)-3-(pentylamino)prop-2-enamide?
The InChIKey is AODYUFSOQOPSSL-QXMHVHEDSA-N. The full InChI is InChI=1S/C13H23N3O3/c1-2-3-4-5-15-11-12(10-14)13(19)16(6-8-17)7-9-18/h11,15,17-18H,2-9H2,1H3/b12-11-.
What are the key properties of (Z)-2-cyano-N,N-bis(2-hydroxyethyl)-3-(pentylamino)prop-2-enamide?
(Z)-2-cyano-N,N-bis(2-hydroxyethyl)-3-(pentylamino)prop-2-enamide has a molecular weight of 269.34 g/mol, XLogP of -0.01, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-2-cyano-N,N-bis(2-hydroxyethyl)-3-(pentylamino)prop-2-enamide is sourced from PubChem (CID 108844450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).