(Z)-N-(2-chloroethyl)-2-cyano-3-(1-hydroxybutan-2-ylamino)prop-2-enamide

C10H16ClN3O2 — CID 108854553

IUPAC(Z)-N-(2-chloroethyl)-2-cyano-3-(1-hydroxybutan-2-ylamino)prop-2-enamide
SMILESCCC(CO)N/C=C(/C#N)C(=O)NCCCl
InChIInChI=1S/C10H16ClN3O2/c1-2-9(7-15)14-6-8(5-12)10(16)13-4-3-11/h6,9,14-15H,2-4,7H2,1H3,(H,13,16)/b8-6-
InChIKeyOJMBCJFLIBQESA-VURMDHGXSA-N
MW245.71 g/mol
LogP0.11
Rot. Bonds7

About (Z)-N-(2-chloroethyl)-2-cyano-3-(1-hydroxybutan-2-ylamino)prop-2-enamide

(Z)-N-(2-chloroethyl)-2-cyano-3-(1-hydroxybutan-2-ylamino)prop-2-enamide (PubChem CID 108854553) has the molecular formula C10H16ClN3O2 and a molecular weight of 245.71 g/mol. Its IUPAC name is (Z)-N-(2-chloroethyl)-2-cyano-3-(1-hydroxybutan-2-ylamino)prop-2-enamide.

Molecular Properties

Compound Name(Z)-N-(2-chloroethyl)-2-cyano-3-(1-hydroxybutan-2-ylamino)prop-2-enamide
PubChem CID108854553
Molecular FormulaC10H16ClN3O2
Molecular Weight245.71 g/mol
Exact Mass245.09
IUPAC Name(Z)-N-(2-chloroethyl)-2-cyano-3-(1-hydroxybutan-2-ylamino)prop-2-enamide
SMILESCCC(CO)N/C=C(/C#N)C(=O)NCCCl
InChIInChI=1S/C10H16ClN3O2/c1-2-9(7-15)14-6-8(5-12)10(16)13-4-3-11/h6,9,14-15H,2-4,7H2,1H3,(H,13,16)/b8-6-
InChIKeyOJMBCJFLIBQESA-VURMDHGXSA-N
XLogP0.11
TPSA85.15 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.71
LogP ≤ 50.11
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', '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)-N-(2-chloroethyl)-2-cyano-3-(1-phenylethylamino)prop-2-enamide
CID 108854419
(Z)-3-[1-(1-adamantyl)ethylamino]-N-(2-chloroethyl)-2-cyanoprop-2-enamide
CID 108854426
(Z)-3-(2-chloroethylamino)-2-cyano-N-(2-methylpropyl)prop-2-enamide
CID 108832908
(Z)-3-(1-hydroxybutan-2-ylamino)-2-(morpholine-4-carbonyl)prop-2-enenitrile
CID 108843746
(Z)-2-cyano-3-(1-hydroxybutan-2-ylamino)-N-[1-(4-methoxyphenyl)ethyl]prop-2-enamide
CID 108847476
(Z)-3-(1-hydroxybutan-2-ylamino)-2-(4-methylpiperidine-1-carbonyl)prop-2-enenitrile
CID 108831889
4-[[(Z)-3-(2-chloroethylamino)-2-cyano-3-oxoprop-1-enyl]amino]butanoic acid
CID 108854435
2-[[(Z)-2-cyano-3-oxo-3-(propylamino)prop-1-enyl]amino]-4-methylpentanoic acid
CID 108820232
(Z)-N-(2-chloroethyl)-2-cyano-3-(cycloheptylamino)prop-2-enamide
CID 108854608
(Z)-2-cyano-3-(1-hydroxybutan-2-ylamino)-N-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)propyl]prop-2-enamide
CID 108848222
(Z)-2-[4-(2-aminoethyl)piperazine-1-carbonyl]-3-(1-hydroxybutan-2-ylamino)prop-2-enenitrile
CID 108864014
2-[[(Z)-2-cyano-3-oxo-3-(propylamino)prop-1-enyl]amino]-4-methylsulfanylbutanoic acid
CID 108820233

Frequently Asked Questions

What is the IUPAC name of (Z)-N-(2-chloroethyl)-2-cyano-3-(1-hydroxybutan-2-ylamino)prop-2-enamide?
The IUPAC name of (Z)-N-(2-chloroethyl)-2-cyano-3-(1-hydroxybutan-2-ylamino)prop-2-enamide (CID 108854553) is (Z)-N-(2-chloroethyl)-2-cyano-3-(1-hydroxybutan-2-ylamino)prop-2-enamide.
What is the SMILES notation for (Z)-N-(2-chloroethyl)-2-cyano-3-(1-hydroxybutan-2-ylamino)prop-2-enamide?
The canonical SMILES for (Z)-N-(2-chloroethyl)-2-cyano-3-(1-hydroxybutan-2-ylamino)prop-2-enamide is CCC(CO)N/C=C(/C#N)C(=O)NCCCl.
What is the InChIKey of (Z)-N-(2-chloroethyl)-2-cyano-3-(1-hydroxybutan-2-ylamino)prop-2-enamide?
The InChIKey is OJMBCJFLIBQESA-VURMDHGXSA-N. The full InChI is InChI=1S/C10H16ClN3O2/c1-2-9(7-15)14-6-8(5-12)10(16)13-4-3-11/h6,9,14-15H,2-4,7H2,1H3,(H,13,16)/b8-6-.
What are the key properties of (Z)-N-(2-chloroethyl)-2-cyano-3-(1-hydroxybutan-2-ylamino)prop-2-enamide?
(Z)-N-(2-chloroethyl)-2-cyano-3-(1-hydroxybutan-2-ylamino)prop-2-enamide has a molecular weight of 245.71 g/mol, XLogP of 0.11, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-N-(2-chloroethyl)-2-cyano-3-(1-hydroxybutan-2-ylamino)prop-2-enamide is sourced from PubChem (CID 108854553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).