(3E)-3-[N'-[(1R,2R)-2-amino-3,3-difluorocyclohexyl]carbamimidoyl]imino-2-imino-3-(3-methylanilino)propanamide

C17H23F2N7O — CID 118097527

IUPAC(3E)-3-[N'-[(1R,2R)-2-amino-3,3-difluorocyclohexyl]carbamimidoyl]imino-2-imino-3-(3-methylanilino)propanamide
SMILES[H]/N=C(C(N)=O)/C(=N\C(N)=N\[C@@H]1CCCC(F)(F)[C@@H]1N)Nc1cccc(C)c1
InChIInChI=1S/C17H23F2N7O/c1-9-4-2-5-10(8-9)24-15(12(20)14(22)27)26-16(23)25-11-6-3-7-17(18,19)13(11)21/h2,4-5,8,11,13,20H,3,6-7,21H2,1H3,(H2,22,27)(H3,23,24,25,26)/b20-12+/t11-,13-/m1/s1
InChIKeyKRLVXVXJZWEKFH-SSJKDIEHSA-N
MW379.42 g/mol
LogP1.14
Rot. Bonds4

About (3E)-3-[N'-[(1R,2R)-2-amino-3,3-difluorocyclohexyl]carbamimidoyl]imino-2-imino-3-(3-methylanilino)propanamide

(3E)-3-[N'-[(1R,2R)-2-amino-3,3-difluorocyclohexyl]carbamimidoyl]imino-2-imino-3-(3-methylanilino)propanamide (PubChem CID 118097527) has the molecular formula C17H23F2N7O and a molecular weight of 379.42 g/mol. Its IUPAC name is (3E)-3-[N'-[(1R,2R)-2-amino-3,3-difluorocyclohexyl]carbamimidoyl]imino-2-imino-3-(3-methylanilino)propanamide.

Molecular Properties

Compound Name(3E)-3-[N'-[(1R,2R)-2-amino-3,3-difluorocyclohexyl]carbamimidoyl]imino-2-imino-3-(3-methylanilino)propanamide
PubChem CID118097527
Molecular FormulaC17H23F2N7O
Molecular Weight379.42 g/mol
Exact Mass379.19
IUPAC Name(3E)-3-[N'-[(1R,2R)-2-amino-3,3-difluorocyclohexyl]carbamimidoyl]imino-2-imino-3-(3-methylanilino)propanamide
SMILES[H]/N=C(C(N)=O)/C(=N\C(N)=N\[C@@H]1CCCC(F)(F)[C@@H]1N)Nc1cccc(C)c1
InChIInChI=1S/C17H23F2N7O/c1-9-4-2-5-10(8-9)24-15(12(20)14(22)27)26-16(23)25-11-6-3-7-17(18,19)13(11)21/h2,4-5,8,11,13,20H,3,6-7,21H2,1H3,(H2,22,27)(H3,23,24,25,26)/b20-12+/t11-,13-/m1/s1
InChIKeyKRLVXVXJZWEKFH-SSJKDIEHSA-N
XLogP1.14
TPSA155.73 Ų
H-Bond Donors5
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.42
LogP ≤ 51.14
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3E)-3-[N'-[(1R,2R)-2-amino-3,3-difluorocyclohexyl]carbamimidoyl]imino-2-imino-3-(3-methylanilino)propanamide?
The IUPAC name of (3E)-3-[N'-[(1R,2R)-2-amino-3,3-difluorocyclohexyl]carbamimidoyl]imino-2-imino-3-(3-methylanilino)propanamide (CID 118097527) is (3E)-3-[N'-[(1R,2R)-2-amino-3,3-difluorocyclohexyl]carbamimidoyl]imino-2-imino-3-(3-methylanilino)propanamide.
What is the SMILES notation for (3E)-3-[N'-[(1R,2R)-2-amino-3,3-difluorocyclohexyl]carbamimidoyl]imino-2-imino-3-(3-methylanilino)propanamide?
The canonical SMILES for (3E)-3-[N'-[(1R,2R)-2-amino-3,3-difluorocyclohexyl]carbamimidoyl]imino-2-imino-3-(3-methylanilino)propanamide is [H]/N=C(C(N)=O)/C(=N\C(N)=N\[C@@H]1CCCC(F)(F)[C@@H]1N)Nc1cccc(C)c1.
What is the InChIKey of (3E)-3-[N'-[(1R,2R)-2-amino-3,3-difluorocyclohexyl]carbamimidoyl]imino-2-imino-3-(3-methylanilino)propanamide?
The InChIKey is KRLVXVXJZWEKFH-SSJKDIEHSA-N. The full InChI is InChI=1S/C17H23F2N7O/c1-9-4-2-5-10(8-9)24-15(12(20)14(22)27)26-16(23)25-11-6-3-7-17(18,19)13(11)21/h2,4-5,8,11,13,20H,3,6-7,21H2,1H3,(H2,22,27)(H3,23,24,25,26)/b20-12+/t11-,13-/m1/s1.
What are the key properties of (3E)-3-[N'-[(1R,2R)-2-amino-3,3-difluorocyclohexyl]carbamimidoyl]imino-2-imino-3-(3-methylanilino)propanamide?
(3E)-3-[N'-[(1R,2R)-2-amino-3,3-difluorocyclohexyl]carbamimidoyl]imino-2-imino-3-(3-methylanilino)propanamide has a molecular weight of 379.42 g/mol, XLogP of 1.14, 4 rotatable bonds, 5 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-3-[N'-[(1R,2R)-2-amino-3,3-difluorocyclohexyl]carbamimidoyl]imino-2-imino-3-(3-methylanilino)propanamide is sourced from PubChem (CID 118097527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).