(E)-2-carbamimidoyl-3-[[(3S,4R)-4-cyanooxan-3-yl]amino]prop-2-enamide

C10H15N5O2 — CID 165110993

IUPAC(E)-2-carbamimidoyl-3-[[(3S,4R)-4-cyanooxan-3-yl]amino]prop-2-enamide
SMILES[H]/N=C(N)/C(=C\N[C@@H]1COCC[C@H]1C#N)C(N)=O
InChIInChI=1S/C10H15N5O2/c11-3-6-1-2-17-5-8(6)15-4-7(9(12)13)10(14)16/h4,6,8,15H,1-2,5H2,(H3,12,13)(H2,14,16)/b7-4+/t6-,8+/m0/s1
InChIKeyAHBBXWXVLCHJLP-LPWFPUELSA-N
MW237.26 g/mol
LogP-1.19
Rot. Bonds4

About (E)-2-carbamimidoyl-3-[[(3S,4R)-4-cyanooxan-3-yl]amino]prop-2-enamide

(E)-2-carbamimidoyl-3-[[(3S,4R)-4-cyanooxan-3-yl]amino]prop-2-enamide (PubChem CID 165110993) has the molecular formula C10H15N5O2 and a molecular weight of 237.26 g/mol. Its IUPAC name is (E)-2-carbamimidoyl-3-[[(3S,4R)-4-cyanooxan-3-yl]amino]prop-2-enamide.

Molecular Properties

Compound Name(E)-2-carbamimidoyl-3-[[(3S,4R)-4-cyanooxan-3-yl]amino]prop-2-enamide
PubChem CID165110993
Molecular FormulaC10H15N5O2
Molecular Weight237.26 g/mol
Exact Mass237.12
IUPAC Name(E)-2-carbamimidoyl-3-[[(3S,4R)-4-cyanooxan-3-yl]amino]prop-2-enamide
SMILES[H]/N=C(N)/C(=C\N[C@@H]1COCC[C@H]1C#N)C(N)=O
InChIInChI=1S/C10H15N5O2/c11-3-6-1-2-17-5-8(6)15-4-7(9(12)13)10(14)16/h4,6,8,15H,1-2,5H2,(H3,12,13)(H2,14,16)/b7-4+/t6-,8+/m0/s1
InChIKeyAHBBXWXVLCHJLP-LPWFPUELSA-N
XLogP-1.19
TPSA138.01 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.26
LogP ≤ 5-1.19
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'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

(E)-2-carbamimidoyl-3-[[4-(methyliminomethyl)oxan-3-yl]amino]prop-2-enamide
CID 164542665
(E)-2-carbamimidoyl-3-(oxan-3-ylamino)prop-2-enamide;ethane
CID 164542673
(E)-2-carbamimidoyl-3-(oxan-3-ylamino)prop-2-enamide
CID 164542674
(E)-3-[[(4S)-4-aminooxan-3-yl]amino]-2-carbamimidoylprop-2-enamide
CID 164542683
(E)-2-carbamimidoyl-3-[[(3R)-oxan-3-yl]amino]prop-2-enamide
CID 164542703
(E)-2-carbamimidoyl-3-[(4-cyanooxan-3-yl)amino]prop-2-enamide
CID 164542737
[(E)-3-amino-2-carbamimidoyl-3-oxoprop-1-enyl]-(oxan-3-yl)azanium
CID 164542755
(E)-2-carbamimidoyl-3-[[(3R)-oxan-3-yl]amino]prop-2-enamide;ethane
CID 164542772
[(E)-3-amino-2-carbamimidoyl-3-oxoprop-1-enyl]-[(4S)-4-cyanooxan-3-yl]azanium
CID 164542829
(E)-2-carbamimidoyl-3-[[(4S)-4-cyanooxan-3-yl]amino]prop-2-enamide
CID 164542830
acetylene;(E)-2-carbamimidoyl-3-(oxan-3-ylamino)prop-2-enamide
CID 164542889
(E)-2-carbamimidoyl-3-(oxan-3-ylamino)prop-2-enamide;formonitrile
CID 164542996

Frequently Asked Questions

What is the IUPAC name of (E)-2-carbamimidoyl-3-[[(3S,4R)-4-cyanooxan-3-yl]amino]prop-2-enamide?
The IUPAC name of (E)-2-carbamimidoyl-3-[[(3S,4R)-4-cyanooxan-3-yl]amino]prop-2-enamide (CID 165110993) is (E)-2-carbamimidoyl-3-[[(3S,4R)-4-cyanooxan-3-yl]amino]prop-2-enamide.
What is the SMILES notation for (E)-2-carbamimidoyl-3-[[(3S,4R)-4-cyanooxan-3-yl]amino]prop-2-enamide?
The canonical SMILES for (E)-2-carbamimidoyl-3-[[(3S,4R)-4-cyanooxan-3-yl]amino]prop-2-enamide is [H]/N=C(N)/C(=C\N[C@@H]1COCC[C@H]1C#N)C(N)=O.
What is the InChIKey of (E)-2-carbamimidoyl-3-[[(3S,4R)-4-cyanooxan-3-yl]amino]prop-2-enamide?
The InChIKey is AHBBXWXVLCHJLP-LPWFPUELSA-N. The full InChI is InChI=1S/C10H15N5O2/c11-3-6-1-2-17-5-8(6)15-4-7(9(12)13)10(14)16/h4,6,8,15H,1-2,5H2,(H3,12,13)(H2,14,16)/b7-4+/t6-,8+/m0/s1.
What are the key properties of (E)-2-carbamimidoyl-3-[[(3S,4R)-4-cyanooxan-3-yl]amino]prop-2-enamide?
(E)-2-carbamimidoyl-3-[[(3S,4R)-4-cyanooxan-3-yl]amino]prop-2-enamide has a molecular weight of 237.26 g/mol, XLogP of -1.19, 4 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-carbamimidoyl-3-[[(3S,4R)-4-cyanooxan-3-yl]amino]prop-2-enamide is sourced from PubChem (CID 165110993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).