N-[(3E)-5-aminohexa-1,3,5-trien-3-yl]-4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]cyclohexane-1-carboxamide

C19H30N4O2 — CID 145220255

IUPACN-[(3E)-5-aminohexa-1,3,5-trien-3-yl]-4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]cyclohexane-1-carboxamide
SMILESC=C/C(=C\C(=C)N)NC(=O)C1CCC(NC(=O)/C=C/CN(C)C)CC1
InChIInChI=1S/C19H30N4O2/c1-5-16(13-14(2)20)22-19(25)15-8-10-17(11-9-15)21-18(24)7-6-12-23(3)4/h5-7,13,15,17H,1-2,8-12,20H2,3-4H3,(H,21,24)(H,22,25)/b7-6+,16-13+
InChIKeyHWQGXVRTZAODJG-SNRYRNFVSA-N
MW346.48 g/mol
LogP1.44
Rot. Bonds8

About N-[(3E)-5-aminohexa-1,3,5-trien-3-yl]-4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]cyclohexane-1-carboxamide

N-[(3E)-5-aminohexa-1,3,5-trien-3-yl]-4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]cyclohexane-1-carboxamide (PubChem CID 145220255) has the molecular formula C19H30N4O2 and a molecular weight of 346.48 g/mol. Its IUPAC name is N-[(3E)-5-aminohexa-1,3,5-trien-3-yl]-4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]cyclohexane-1-carboxamide.

Molecular Properties

Compound NameN-[(3E)-5-aminohexa-1,3,5-trien-3-yl]-4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]cyclohexane-1-carboxamide
PubChem CID145220255
Molecular FormulaC19H30N4O2
Molecular Weight346.48 g/mol
Exact Mass346.24
IUPAC NameN-[(3E)-5-aminohexa-1,3,5-trien-3-yl]-4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]cyclohexane-1-carboxamide
SMILESC=C/C(=C\C(=C)N)NC(=O)C1CCC(NC(=O)/C=C/CN(C)C)CC1
InChIInChI=1S/C19H30N4O2/c1-5-16(13-14(2)20)22-19(25)15-8-10-17(11-9-15)21-18(24)7-6-12-23(3)4/h5-7,13,15,17H,1-2,8-12,20H2,3-4H3,(H,21,24)(H,22,25)/b7-6+,16-13+
InChIKeyHWQGXVRTZAODJG-SNRYRNFVSA-N
XLogP1.44
TPSA87.46 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.48
LogP ≤ 51.44
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[(3E)-5-aminohexa-1,3,5-trien-3-yl]-4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]cyclohexane-1-carboxamide?
The IUPAC name of N-[(3E)-5-aminohexa-1,3,5-trien-3-yl]-4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]cyclohexane-1-carboxamide (CID 145220255) is N-[(3E)-5-aminohexa-1,3,5-trien-3-yl]-4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]cyclohexane-1-carboxamide.
What is the SMILES notation for N-[(3E)-5-aminohexa-1,3,5-trien-3-yl]-4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]cyclohexane-1-carboxamide?
The canonical SMILES for N-[(3E)-5-aminohexa-1,3,5-trien-3-yl]-4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]cyclohexane-1-carboxamide is C=C/C(=C\C(=C)N)NC(=O)C1CCC(NC(=O)/C=C/CN(C)C)CC1.
What is the InChIKey of N-[(3E)-5-aminohexa-1,3,5-trien-3-yl]-4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]cyclohexane-1-carboxamide?
The InChIKey is HWQGXVRTZAODJG-SNRYRNFVSA-N. The full InChI is InChI=1S/C19H30N4O2/c1-5-16(13-14(2)20)22-19(25)15-8-10-17(11-9-15)21-18(24)7-6-12-23(3)4/h5-7,13,15,17H,1-2,8-12,20H2,3-4H3,(H,21,24)(H,22,25)/b7-6+,16-13+.
What are the key properties of N-[(3E)-5-aminohexa-1,3,5-trien-3-yl]-4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]cyclohexane-1-carboxamide?
N-[(3E)-5-aminohexa-1,3,5-trien-3-yl]-4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]cyclohexane-1-carboxamide has a molecular weight of 346.48 g/mol, XLogP of 1.44, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3E)-5-aminohexa-1,3,5-trien-3-yl]-4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]cyclohexane-1-carboxamide is sourced from PubChem (CID 145220255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).