N,N-bis(cyanomethyl)-3-ethylpyrrolidine-3-carboxamide

C11H16N4O — CID 63140597

IUPACN,N-bis(cyanomethyl)-3-ethylpyrrolidine-3-carboxamide
SMILESCCC1(C(=O)N(CC#N)CC#N)CCNC1
InChIInChI=1S/C11H16N4O/c1-2-11(3-6-14-9-11)10(16)15(7-4-12)8-5-13/h14H,2-3,6-9H2,1H3
InChIKeyXKBCNXHPWQKHOX-UHFFFAOYSA-N
MW220.28 g/mol
LogP0.25
Rot. Bonds4

About N,N-bis(cyanomethyl)-3-ethylpyrrolidine-3-carboxamide

N,N-bis(cyanomethyl)-3-ethylpyrrolidine-3-carboxamide (PubChem CID 63140597) has the molecular formula C11H16N4O and a molecular weight of 220.28 g/mol. Its IUPAC name is N,N-bis(cyanomethyl)-3-ethylpyrrolidine-3-carboxamide.

Molecular Properties

Compound NameN,N-bis(cyanomethyl)-3-ethylpyrrolidine-3-carboxamide
PubChem CID63140597
Molecular FormulaC11H16N4O
Molecular Weight220.28 g/mol
Exact Mass220.13
IUPAC NameN,N-bis(cyanomethyl)-3-ethylpyrrolidine-3-carboxamide
SMILESCCC1(C(=O)N(CC#N)CC#N)CCNC1
InChIInChI=1S/C11H16N4O/c1-2-11(3-6-14-9-11)10(16)15(7-4-12)8-5-13/h14H,2-3,6-9H2,1H3
InChIKeyXKBCNXHPWQKHOX-UHFFFAOYSA-N
XLogP0.25
TPSA79.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.28
LogP ≤ 50.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanamide', 'substructure': 'N/A'}

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Related Compounds

N,N-bis(cyanomethyl)-4-propylpiperidine-4-carboxamide
CID 63127318
N-(2-cyanoethyl)-N,4-diethylpiperidine-4-carboxamide
CID 63128833
N-butyl-3-ethyl-N-(2-hydroxyethyl)pyrrolidine-3-carboxamide
CID 63143750
N-(2-cyanoethyl)-3-ethyl-N-phenylpyrrolidine-3-carboxamide
CID 63138343
N-(2-cyanoethyl)-3-ethyl-N-(2-methylpropyl)piperidine-3-carboxamide
CID 63131514
N-(2-ethoxyethyl)-N,3-diethylpyrrolidine-3-carboxamide
CID 63692883
3-ethyl-N-[(1-hydroxycyclopentyl)methyl]-N-methylpyrrolidine-3-carboxamide
CID 114948885
N-(cyclobutylmethyl)-3-ethyl-N-methylpyrrolidine-3-carboxamide
CID 63142224
3-ethyl-N-(2-methylpropyl)-N-propan-2-ylpyrrolidine-3-carboxamide
CID 63144055
N-(2-cyanopropyl)-N-ethyl-3-propylpyrrolidine-3-carboxamide
CID 63143639
N-[3-(dimethylamino)propyl]-3-ethyl-N-(2-methoxyethyl)pyrrolidine-3-carboxamide
CID 63143867
3-ethyl-N-methyl-N-(1-methylsulfanylpropan-2-yl)pyrrolidine-3-carboxamide
CID 112659335

Frequently Asked Questions

What is the IUPAC name of N,N-bis(cyanomethyl)-3-ethylpyrrolidine-3-carboxamide?
The IUPAC name of N,N-bis(cyanomethyl)-3-ethylpyrrolidine-3-carboxamide (CID 63140597) is N,N-bis(cyanomethyl)-3-ethylpyrrolidine-3-carboxamide.
What is the SMILES notation for N,N-bis(cyanomethyl)-3-ethylpyrrolidine-3-carboxamide?
The canonical SMILES for N,N-bis(cyanomethyl)-3-ethylpyrrolidine-3-carboxamide is CCC1(C(=O)N(CC#N)CC#N)CCNC1.
What is the InChIKey of N,N-bis(cyanomethyl)-3-ethylpyrrolidine-3-carboxamide?
The InChIKey is XKBCNXHPWQKHOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16N4O/c1-2-11(3-6-14-9-11)10(16)15(7-4-12)8-5-13/h14H,2-3,6-9H2,1H3.
What are the key properties of N,N-bis(cyanomethyl)-3-ethylpyrrolidine-3-carboxamide?
N,N-bis(cyanomethyl)-3-ethylpyrrolidine-3-carboxamide has a molecular weight of 220.28 g/mol, XLogP of 0.25, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-bis(cyanomethyl)-3-ethylpyrrolidine-3-carboxamide is sourced from PubChem (CID 63140597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).