1-[3-[[ethylamino-[(3R)-3-hydroxypyrrolidin-1-yl]methylidene]amino]propyl]piperidine-3-carboxamide

C16H31N5O2 — CID 111550566

IUPAC1-[3-[[ethylamino-[(3R)-3-hydroxypyrrolidin-1-yl]methylidene]amino]propyl]piperidine-3-carboxamide
SMILESCCN/C(=N\CCCN1CCCC(C(N)=O)C1)N1CC[C@@H](O)C1
InChIInChI=1S/C16H31N5O2/c1-2-18-16(21-10-6-14(22)12-21)19-7-4-9-20-8-3-5-13(11-20)15(17)23/h13-14,22H,2-12H2,1H3,(H2,17,23)(H,18,19)/t13?,14-/m1/s1
InChIKeyKMUDETJMVJBCEG-ARLHGKGLSA-N
MW325.46 g/mol
LogP-0.39
Rot. Bonds6

About 1-[3-[[ethylamino-[(3R)-3-hydroxypyrrolidin-1-yl]methylidene]amino]propyl]piperidine-3-carboxamide

1-[3-[[ethylamino-[(3R)-3-hydroxypyrrolidin-1-yl]methylidene]amino]propyl]piperidine-3-carboxamide (PubChem CID 111550566) has the molecular formula C16H31N5O2 and a molecular weight of 325.46 g/mol. Its IUPAC name is 1-[3-[[ethylamino-[(3R)-3-hydroxypyrrolidin-1-yl]methylidene]amino]propyl]piperidine-3-carboxamide.

Molecular Properties

Compound Name1-[3-[[ethylamino-[(3R)-3-hydroxypyrrolidin-1-yl]methylidene]amino]propyl]piperidine-3-carboxamide
PubChem CID111550566
Molecular FormulaC16H31N5O2
Molecular Weight325.46 g/mol
Exact Mass325.25
IUPAC Name1-[3-[[ethylamino-[(3R)-3-hydroxypyrrolidin-1-yl]methylidene]amino]propyl]piperidine-3-carboxamide
SMILESCCN/C(=N\CCCN1CCCC(C(N)=O)C1)N1CC[C@@H](O)C1
InChIInChI=1S/C16H31N5O2/c1-2-18-16(21-10-6-14(22)12-21)19-7-4-9-20-8-3-5-13(11-20)15(17)23/h13-14,22H,2-12H2,1H3,(H2,17,23)(H,18,19)/t13?,14-/m1/s1
InChIKeyKMUDETJMVJBCEG-ARLHGKGLSA-N
XLogP-0.39
TPSA94.19 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.46
LogP ≤ 5-0.39
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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 1-[3-[[ethylamino-[(3R)-3-hydroxypyrrolidin-1-yl]methylidene]amino]propyl]piperidine-3-carboxamide?
The IUPAC name of 1-[3-[[ethylamino-[(3R)-3-hydroxypyrrolidin-1-yl]methylidene]amino]propyl]piperidine-3-carboxamide (CID 111550566) is 1-[3-[[ethylamino-[(3R)-3-hydroxypyrrolidin-1-yl]methylidene]amino]propyl]piperidine-3-carboxamide.
What is the SMILES notation for 1-[3-[[ethylamino-[(3R)-3-hydroxypyrrolidin-1-yl]methylidene]amino]propyl]piperidine-3-carboxamide?
The canonical SMILES for 1-[3-[[ethylamino-[(3R)-3-hydroxypyrrolidin-1-yl]methylidene]amino]propyl]piperidine-3-carboxamide is CCN/C(=N\CCCN1CCCC(C(N)=O)C1)N1CC[C@@H](O)C1.
What is the InChIKey of 1-[3-[[ethylamino-[(3R)-3-hydroxypyrrolidin-1-yl]methylidene]amino]propyl]piperidine-3-carboxamide?
The InChIKey is KMUDETJMVJBCEG-ARLHGKGLSA-N. The full InChI is InChI=1S/C16H31N5O2/c1-2-18-16(21-10-6-14(22)12-21)19-7-4-9-20-8-3-5-13(11-20)15(17)23/h13-14,22H,2-12H2,1H3,(H2,17,23)(H,18,19)/t13?,14-/m1/s1.
What are the key properties of 1-[3-[[ethylamino-[(3R)-3-hydroxypyrrolidin-1-yl]methylidene]amino]propyl]piperidine-3-carboxamide?
1-[3-[[ethylamino-[(3R)-3-hydroxypyrrolidin-1-yl]methylidene]amino]propyl]piperidine-3-carboxamide has a molecular weight of 325.46 g/mol, XLogP of -0.39, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[[ethylamino-[(3R)-3-hydroxypyrrolidin-1-yl]methylidene]amino]propyl]piperidine-3-carboxamide is sourced from PubChem (CID 111550566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).